3-(Difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid - ≥98% , CAS No.176969-34-9

CAS: 176969-34-9 Cat. No.: D191593 Molecular Weight: 176.12 EC Number: 700-093-4

GRADE & PURITY ≥98%

Synonyms

1H-Pyrazole-4-carboxylicacid,3-(difluoromethyl)-1-methyl- | PB26850 | AFURESERTIB [INN] | STL583998 | AM85295 | 3-difluoromethyl-1-methyl-1H-pyrazol-4-ylcarboxylic acid | 20527OAN56 | D4949 | SCHEMBL20141 | AC-33663 | UNII-20527OAN56 | Z1255391769 | Fluxa

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1H-Pyrazole-4-carboxylicacid, 3-(difluoromethyl)-1-methyl- | PB26850 | AFURESERTIB [INN] | STL583998 | AM85295 | 3-difluoromethyl-1-methyl-1H-pyrazol-4-ylcarboxylic acid | 20527OAN56 | D4949 | SCHEMBL20141 | AC-33663 | UNII-20527OAN56 | Z1255391769 | Fluxa

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504768802
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768802
• Canonical Smiles: CN1C=C(C(=N1)C(F)F)C(=O)O
• IUPAC Name: 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid
• InChIKey: RLOHOBNEYHBZID-UHFFFAOYSA-N
• INCHI: 1S/C6H6F2N2O2/c1-10-2-3(6(11)12)4(9-10)5(7)8/h2,5H,1H3,(H,11,12)
• Isomeric SMILES: CN1C=C(C(=N1)C(F)F)C(=O)O
• Molecular Weight: 176.12
• Reaxy-Rn: 11698637
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11698637&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 Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazole-4-carboxylic acid or derivatives - Vinylogous amide - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - 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: 176.120 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 176.04 Da
• Monoisotopic Mass: 176.04 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 188.000
• 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