1-[(2-cyano-4-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid

C13H12N4O2 — CID 63881372

IUPAC1-[(2-cyano-4-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(Cc2ccnc(C#N)c2)c(C)c1C(=O)O
InChIInChI=1S/C13H12N4O2/c1-8-12(13(18)19)9(2)17(16-8)7-10-3-4-15-11(5-10)6-14/h3-5H,7H2,1-2H3,(H,18,19)
InChIKeyBQAQRXQFXQUEHT-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.51
Rot. Bonds3

About 1-[(2-cyano-4-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid

1-[(2-cyano-4-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid (PubChem CID 63881372) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 1-[(2-cyano-4-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-cyano-4-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
PubChem CID63881372
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name1-[(2-cyano-4-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(Cc2ccnc(C#N)c2)c(C)c1C(=O)O
InChIInChI=1S/C13H12N4O2/c1-8-12(13(18)19)9(2)17(16-8)7-10-3-4-15-11(5-10)6-14/h3-5H,7H2,1-2H3,(H,18,19)
InChIKeyBQAQRXQFXQUEHT-UHFFFAOYSA-N
XLogP1.51
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyano-4-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[(2-cyano-4-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid (CID 63881372) is 1-[(2-cyano-4-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-cyano-4-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-cyano-4-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid is Cc1nn(Cc2ccnc(C#N)c2)c(C)c1C(=O)O.
What is the InChIKey of 1-[(2-cyano-4-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The InChIKey is BQAQRXQFXQUEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-8-12(13(18)19)9(2)17(16-8)7-10-3-4-15-11(5-10)6-14/h3-5H,7H2,1-2H3,(H,18,19).
What are the key properties of 1-[(2-cyano-4-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
1-[(2-cyano-4-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid has a molecular weight of 256.26 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyano-4-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 63881372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).