5-cyano-2-methyl-6-(4-methyl-2-pyrazol-1-ylphenyl)pyridine-3-carboxylic acid

C18H14N4O2 — CID 122564846

IUPAC5-cyano-2-methyl-6-(4-methyl-2-pyrazol-1-ylphenyl)pyridine-3-carboxylic acid
SMILESCc1ccc(-c2nc(C)c(C(=O)O)cc2C#N)c(-n2cccn2)c1
InChIInChI=1S/C18H14N4O2/c1-11-4-5-14(16(8-11)22-7-3-6-20-22)17-13(10-19)9-15(18(23)24)12(2)21-17/h3-9H,1-2H3,(H,23,24)
InChIKeyXLAPDKOSHMOHBD-UHFFFAOYSA-N
MW318.34 g/mol
LogP3.12
Rot. Bonds3

About 5-cyano-2-methyl-6-(4-methyl-2-pyrazol-1-ylphenyl)pyridine-3-carboxylic acid

5-cyano-2-methyl-6-(4-methyl-2-pyrazol-1-ylphenyl)pyridine-3-carboxylic acid (PubChem CID 122564846) has the molecular formula C18H14N4O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 5-cyano-2-methyl-6-(4-methyl-2-pyrazol-1-ylphenyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-2-methyl-6-(4-methyl-2-pyrazol-1-ylphenyl)pyridine-3-carboxylic acid
PubChem CID122564846
Molecular FormulaC18H14N4O2
Molecular Weight318.34 g/mol
Exact Mass318.11
IUPAC Name5-cyano-2-methyl-6-(4-methyl-2-pyrazol-1-ylphenyl)pyridine-3-carboxylic acid
SMILESCc1ccc(-c2nc(C)c(C(=O)O)cc2C#N)c(-n2cccn2)c1
InChIInChI=1S/C18H14N4O2/c1-11-4-5-14(16(8-11)22-7-3-6-20-22)17-13(10-19)9-15(18(23)24)12(2)21-17/h3-9H,1-2H3,(H,23,24)
InChIKeyXLAPDKOSHMOHBD-UHFFFAOYSA-N
XLogP3.12
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-methyl-6-(4-methyl-2-pyrazol-1-ylphenyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-cyano-2-methyl-6-(4-methyl-2-pyrazol-1-ylphenyl)pyridine-3-carboxylic acid (CID 122564846) is 5-cyano-2-methyl-6-(4-methyl-2-pyrazol-1-ylphenyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-2-methyl-6-(4-methyl-2-pyrazol-1-ylphenyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-cyano-2-methyl-6-(4-methyl-2-pyrazol-1-ylphenyl)pyridine-3-carboxylic acid is Cc1ccc(-c2nc(C)c(C(=O)O)cc2C#N)c(-n2cccn2)c1.
What is the InChIKey of 5-cyano-2-methyl-6-(4-methyl-2-pyrazol-1-ylphenyl)pyridine-3-carboxylic acid?
The InChIKey is XLAPDKOSHMOHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2/c1-11-4-5-14(16(8-11)22-7-3-6-20-22)17-13(10-19)9-15(18(23)24)12(2)21-17/h3-9H,1-2H3,(H,23,24).
What are the key properties of 5-cyano-2-methyl-6-(4-methyl-2-pyrazol-1-ylphenyl)pyridine-3-carboxylic acid?
5-cyano-2-methyl-6-(4-methyl-2-pyrazol-1-ylphenyl)pyridine-3-carboxylic acid has a molecular weight of 318.34 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-methyl-6-(4-methyl-2-pyrazol-1-ylphenyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 122564846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).