Ethyl 5-propyl-1H-pyrazole-4-carboxylate - ≥95% , CAS No.123374-28-7

CAS: 123374-28-7 Cat. No.: E358468 Molecular Weight: 182.22

GRADE & PURITY ≥95%

Synonyms

AKOS009158446 | CNHUAGMMONCJCE-UHFFFAOYSA-N | DTXSID90380545 | FT-0712192 | 1H-Pyrazole-4-carboxylicacid, 3-propyl-, ethyl ester | ethyl 5-propyl-1H-pyrazole-4-carboxylate | MFCD01570118 | SCHEMBL2820788 | PS-4344 | ethyl 3-propyl-1H-pyrazole-4-carboxylat

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS009158446 | CNHUAGMMONCJCE-UHFFFAOYSA-N | DTXSID90380545 | FT-0712192 | 1H-Pyrazole-4-carboxylicacid, 3-propyl-, ethyl ester | ethyl 5-propyl-1H-pyrazole-4-carboxylate | MFCD01570118 | SCHEMBL2820788 | PS-4344 | ethyl 3-propyl-1H-pyrazole-4-carboxylat

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488193747
• Canonical Smiles: CCCC1=C(C=NN1)C(=O)OCC
• IUPAC Name: ethyl 5-propyl-1H-pyrazole-4-carboxylate
• InChIKey: CNHUAGMMONCJCE-UHFFFAOYSA-N
• INCHI: 1S/C9H14N2O2/c1-3-5-8-7(6-10-11-8)9(12)13-4-2/h6H,3-5H2,1-2H3,(H,10,11)
• Isomeric SMILES: CCCC1=C(C=NN1)C(=O)OCC
• Molecular Weight: 182.22
• Reaxy-Rn: 20184009
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20184009&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: Pyrazole carboxylic acids and derivatives
• Alternative Parents: Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazole-4-carboxylic acid or derivatives - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid 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: 182.220 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 182.106 Da
• Monoisotopic Mass: 182.106 Da
• Topological Polar Surface Area: 55.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 173.000
• 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