4-[5-[1-(2-cyanophenyl)pyrazol-4-yl]-1-methyl-2-oxo-4-pyridinyl]benzoic acid

C23H16N4O3 — CID 135355449

IUPAC4-[5-[1-(2-cyanophenyl)pyrazol-4-yl]-1-methyl-2-oxo-4-pyridinyl]benzoic acid
SMILESCn1cc(-c2cnn(-c3ccccc3C#N)c2)c(-c2ccc(C(=O)O)cc2)cc1=O
InChIInChI=1S/C23H16N4O3/c1-26-14-20(18-12-25-27(13-18)21-5-3-2-4-17(21)11-24)19(10-22(26)28)15-6-8-16(9-7-15)23(29)30/h2-10,12-14H,1H3,(H,29,30)
InChIKeyYMLYTVOMNKLLEY-UHFFFAOYSA-N
MW396.41 g/mol
LogP3.47
Rot. Bonds4

About 4-[5-[1-(2-cyanophenyl)pyrazol-4-yl]-1-methyl-2-oxo-4-pyridinyl]benzoic acid

4-[5-[1-(2-cyanophenyl)pyrazol-4-yl]-1-methyl-2-oxo-4-pyridinyl]benzoic acid (PubChem CID 135355449) has the molecular formula C23H16N4O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is 4-[5-[1-(2-cyanophenyl)pyrazol-4-yl]-1-methyl-2-oxo-4-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[5-[1-(2-cyanophenyl)pyrazol-4-yl]-1-methyl-2-oxo-4-pyridinyl]benzoic acid
PubChem CID135355449
Molecular FormulaC23H16N4O3
Molecular Weight396.41 g/mol
Exact Mass396.12
IUPAC Name4-[5-[1-(2-cyanophenyl)pyrazol-4-yl]-1-methyl-2-oxo-4-pyridinyl]benzoic acid
SMILESCn1cc(-c2cnn(-c3ccccc3C#N)c2)c(-c2ccc(C(=O)O)cc2)cc1=O
InChIInChI=1S/C23H16N4O3/c1-26-14-20(18-12-25-27(13-18)21-5-3-2-4-17(21)11-24)19(10-22(26)28)15-6-8-16(9-7-15)23(29)30/h2-10,12-14H,1H3,(H,29,30)
InChIKeyYMLYTVOMNKLLEY-UHFFFAOYSA-N
XLogP3.47
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(2-cyanophenyl)pyrazol-4-yl]-1-methyl-2-oxo-4-pyridinyl]benzoic acid?
The IUPAC name of 4-[5-[1-(2-cyanophenyl)pyrazol-4-yl]-1-methyl-2-oxo-4-pyridinyl]benzoic acid (CID 135355449) is 4-[5-[1-(2-cyanophenyl)pyrazol-4-yl]-1-methyl-2-oxo-4-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[5-[1-(2-cyanophenyl)pyrazol-4-yl]-1-methyl-2-oxo-4-pyridinyl]benzoic acid?
The canonical SMILES for 4-[5-[1-(2-cyanophenyl)pyrazol-4-yl]-1-methyl-2-oxo-4-pyridinyl]benzoic acid is Cn1cc(-c2cnn(-c3ccccc3C#N)c2)c(-c2ccc(C(=O)O)cc2)cc1=O.
What is the InChIKey of 4-[5-[1-(2-cyanophenyl)pyrazol-4-yl]-1-methyl-2-oxo-4-pyridinyl]benzoic acid?
The InChIKey is YMLYTVOMNKLLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O3/c1-26-14-20(18-12-25-27(13-18)21-5-3-2-4-17(21)11-24)19(10-22(26)28)15-6-8-16(9-7-15)23(29)30/h2-10,12-14H,1H3,(H,29,30).
What are the key properties of 4-[5-[1-(2-cyanophenyl)pyrazol-4-yl]-1-methyl-2-oxo-4-pyridinyl]benzoic acid?
4-[5-[1-(2-cyanophenyl)pyrazol-4-yl]-1-methyl-2-oxo-4-pyridinyl]benzoic acid has a molecular weight of 396.41 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(2-cyanophenyl)pyrazol-4-yl]-1-methyl-2-oxo-4-pyridinyl]benzoic acid is sourced from PubChem (CID 135355449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).