4-cyano-1-methyl-3-phenylpyrazole-5-carboxylic acid

C12H9N3O2 — CID 13321002

IUPAC4-cyano-1-methyl-3-phenylpyrazole-5-carboxylic acid
SMILESCn1nc(-c2ccccc2)c(C#N)c1C(=O)O
InChIInChI=1S/C12H9N3O2/c1-15-11(12(16)17)9(7-13)10(14-15)8-5-3-2-4-6-8/h2-6H,1H3,(H,16,17)
InChIKeyAWJSEOHRHWYFKP-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.66
Rot. Bonds2

About 4-cyano-1-methyl-3-phenylpyrazole-5-carboxylic acid

4-cyano-1-methyl-3-phenylpyrazole-5-carboxylic acid (PubChem CID 13321002) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 4-cyano-1-methyl-3-phenylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-cyano-1-methyl-3-phenylpyrazole-5-carboxylic acid
PubChem CID13321002
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name4-cyano-1-methyl-3-phenylpyrazole-5-carboxylic acid
SMILESCn1nc(-c2ccccc2)c(C#N)c1C(=O)O
InChIInChI=1S/C12H9N3O2/c1-15-11(12(16)17)9(7-13)10(14-15)8-5-3-2-4-6-8/h2-6H,1H3,(H,16,17)
InChIKeyAWJSEOHRHWYFKP-UHFFFAOYSA-N
XLogP1.66
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 ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-1-methyl-3-phenylpyrazole-5-carboxylic acid?
The IUPAC name of 4-cyano-1-methyl-3-phenylpyrazole-5-carboxylic acid (CID 13321002) is 4-cyano-1-methyl-3-phenylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-cyano-1-methyl-3-phenylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-cyano-1-methyl-3-phenylpyrazole-5-carboxylic acid is Cn1nc(-c2ccccc2)c(C#N)c1C(=O)O.
What is the InChIKey of 4-cyano-1-methyl-3-phenylpyrazole-5-carboxylic acid?
The InChIKey is AWJSEOHRHWYFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c1-15-11(12(16)17)9(7-13)10(14-15)8-5-3-2-4-6-8/h2-6H,1H3,(H,16,17).
What are the key properties of 4-cyano-1-methyl-3-phenylpyrazole-5-carboxylic acid?
4-cyano-1-methyl-3-phenylpyrazole-5-carboxylic acid has a molecular weight of 227.22 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-1-methyl-3-phenylpyrazole-5-carboxylic acid is sourced from PubChem (CID 13321002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).