Ethyl 5-amino-1-(4-methoxyphenyl)pyrazole-4-carboxylate - ≥95% , CAS No.15001-13-5

CAS: 15001-13-5 Cat. No.: E357965 Molecular Weight: 261.28 EC Number: 650-966-8

GRADE & PURITY ≥95%

Synonyms

BUDSDMNAGPWSFE-UHFFFAOYSA-N | Ethyl5-amino-1-(4-methoxyphenyl)pyrazole-4-carboxylate | EN300-230863 | BBL013116 | 5-Amino-1-(4-methoxy-phenyl)-1H-pyrazole-4-carboxylic acid ethyl ester | BS-4778 | AKOS000313590 | ethyl 5-amino-1-(4-methoxyphenyl)-1H-pyraz

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BUDSDMNAGPWSFE-UHFFFAOYSA-N | Ethyl5-amino-1-(4-methoxyphenyl)pyrazole-4-carboxylate | EN300-230863 | BBL013116 | 5-Amino-1-(4-methoxy-phenyl)-1H-pyrazole-4-carboxylic acid ethyl ester | BS-4778 | AKOS000313590 | ethyl 5-amino-1-(4-methoxyphenyl)-1H-pyraz

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504763032
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763032
• Canonical Smiles: CCOC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)OC)N
• IUPAC Name: ethyl 5-amino-1-(4-methoxyphenyl)pyrazole-4-carboxylate
• InChIKey: BUDSDMNAGPWSFE-UHFFFAOYSA-N
• INCHI: 1S/C13H15N3O3/c1-3-19-13(17)11-8-15-16(12(11)14)9-4-6-10(18-2)7-5-9/h4-8H,3,14H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)OC)N
• Molecular Weight: 261.28
• Reaxy-Rn: 618597
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=618597&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Methoxyanilines Pyrazole carboxylic acids and derivatives Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Methoxyaniline - Phenoxy compound - Anisole - Methoxybenzene - Pyrazole-4-carboxylic acid or derivatives - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Ether - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 261.279 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 261.111 Da
• Monoisotopic Mass: 261.111 Da
• Topological Polar Surface Area: 79.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 306.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1