2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]benzoic acid

C22H17N3O3 — CID 135355034

IUPAC2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]benzoic acid
SMILESCn1cc(-c2cnn(-c3ccccc3C(=O)O)c2)c(-c2ccccc2)cc1=O
InChIInChI=1S/C22H17N3O3/c1-24-14-19(18(11-21(24)26)15-7-3-2-4-8-15)16-12-23-25(13-16)20-10-6-5-9-17(20)22(27)28/h2-14H,1H3,(H,27,28)
InChIKeyCJTMHEXAJUAOLF-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.60
Rot. Bonds4

About 2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]benzoic acid

2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]benzoic acid (PubChem CID 135355034) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is 2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]benzoic acid
PubChem CID135355034
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]benzoic acid
SMILESCn1cc(-c2cnn(-c3ccccc3C(=O)O)c2)c(-c2ccccc2)cc1=O
InChIInChI=1S/C22H17N3O3/c1-24-14-19(18(11-21(24)26)15-7-3-2-4-8-15)16-12-23-25(13-16)20-10-6-5-9-17(20)22(27)28/h2-14H,1H3,(H,27,28)
InChIKeyCJTMHEXAJUAOLF-UHFFFAOYSA-N
XLogP3.60
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]benzoic acid (CID 135355034) is 2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]benzoic acid is Cn1cc(-c2cnn(-c3ccccc3C(=O)O)c2)c(-c2ccccc2)cc1=O.
What is the InChIKey of 2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]benzoic acid?
The InChIKey is CJTMHEXAJUAOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c1-24-14-19(18(11-21(24)26)15-7-3-2-4-8-15)16-12-23-25(13-16)20-10-6-5-9-17(20)22(27)28/h2-14H,1H3,(H,27,28).
What are the key properties of 2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]benzoic acid?
2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]benzoic acid has a molecular weight of 371.40 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 135355034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).