1-(2-cyano-4-methylphenyl)pyrazole-3-carboxylic acid

C12H9N3O2 — CID 107931930

IUPAC1-(2-cyano-4-methylphenyl)pyrazole-3-carboxylic acid
SMILESCc1ccc(-n2ccc(C(=O)O)n2)c(C#N)c1
InChIInChI=1S/C12H9N3O2/c1-8-2-3-11(9(6-8)7-13)15-5-4-10(14-15)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyORYVGZQIVRCPTA-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.75
Rot. Bonds2

About 1-(2-cyano-4-methylphenyl)pyrazole-3-carboxylic acid

1-(2-cyano-4-methylphenyl)pyrazole-3-carboxylic acid (PubChem CID 107931930) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 1-(2-cyano-4-methylphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyano-4-methylphenyl)pyrazole-3-carboxylic acid
PubChem CID107931930
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name1-(2-cyano-4-methylphenyl)pyrazole-3-carboxylic acid
SMILESCc1ccc(-n2ccc(C(=O)O)n2)c(C#N)c1
InChIInChI=1S/C12H9N3O2/c1-8-2-3-11(9(6-8)7-13)15-5-4-10(14-15)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyORYVGZQIVRCPTA-UHFFFAOYSA-N
XLogP1.75
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-cyclopropylpyrazol-1-yl)-5-methylbenzonitrile
CID 114016967
1-(4-chloro-2-cyanophenyl)-N,N-dimethylpyrazole-3-carboxamide
CID 64780954
1-(4-amino-2-cyanophenyl)-N,N-dimethylpyrazole-3-carboxamide
CID 64780550
1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxylic acid
CID 28974076
1-(2-cyano-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 107926648
1-(5-chloro-2-methylphenyl)pyrazole-3-carboxylic acid
CID 28973980
1-(4,5-dimethyl-2-nitrophenyl)pyrazole-3-carboxylic acid
CID 62098951
1-(2,4,5-trichlorophenyl)pyrazole-3-carboxylic acid
CID 43363604
2-(3-aminopyrazol-1-yl)-4-methylbenzonitrile
CID 62308531
1-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]pyrazole-3-carboxylic acid
CID 168549355
1-(2-cyano-4-methylphenyl)piperidine-2-carboxylic acid
CID 107926576
1-(2-amino-4-methylphenyl)-N,N-dimethylpyrazole-3-carboxamide
CID 64780746

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-methylphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(2-cyano-4-methylphenyl)pyrazole-3-carboxylic acid (CID 107931930) is 1-(2-cyano-4-methylphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-cyano-4-methylphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2-cyano-4-methylphenyl)pyrazole-3-carboxylic acid is Cc1ccc(-n2ccc(C(=O)O)n2)c(C#N)c1.
What is the InChIKey of 1-(2-cyano-4-methylphenyl)pyrazole-3-carboxylic acid?
The InChIKey is ORYVGZQIVRCPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c1-8-2-3-11(9(6-8)7-13)15-5-4-10(14-15)12(16)17/h2-6H,1H3,(H,16,17).
What are the key properties of 1-(2-cyano-4-methylphenyl)pyrazole-3-carboxylic acid?
1-(2-cyano-4-methylphenyl)pyrazole-3-carboxylic acid has a molecular weight of 227.22 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-4-methylphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 107931930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).