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

C21H16N4O3 — CID 135355378

IUPAC2-[4-(1-methyl-6-oxo-4-pyridin-3-yl-3-pyridinyl)pyrazol-1-yl]benzoic acid
SMILESCn1cc(-c2cnn(-c3ccccc3C(=O)O)c2)c(-c2cccnc2)cc1=O
InChIInChI=1S/C21H16N4O3/c1-24-13-18(17(9-20(24)26)14-5-4-8-22-10-14)15-11-23-25(12-15)19-7-3-2-6-16(19)21(27)28/h2-13H,1H3,(H,27,28)
InChIKeyDXAROGFUZDIGQV-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.00
Rot. Bonds4

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

2-[4-(1-methyl-6-oxo-4-pyridin-3-yl-3-pyridinyl)pyrazol-1-yl]benzoic acid (PubChem CID 135355378) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-[4-(1-methyl-6-oxo-4-pyridin-3-yl-3-pyridinyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-(1-methyl-6-oxo-4-pyridin-3-yl-3-pyridinyl)pyrazol-1-yl]benzoic acid
PubChem CID135355378
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name2-[4-(1-methyl-6-oxo-4-pyridin-3-yl-3-pyridinyl)pyrazol-1-yl]benzoic acid
SMILESCn1cc(-c2cnn(-c3ccccc3C(=O)O)c2)c(-c2cccnc2)cc1=O
InChIInChI=1S/C21H16N4O3/c1-24-13-18(17(9-20(24)26)14-5-4-8-22-10-14)15-11-23-25(12-15)19-7-3-2-6-16(19)21(27)28/h2-13H,1H3,(H,27,28)
InChIKeyDXAROGFUZDIGQV-UHFFFAOYSA-N
XLogP3.00
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methyl-6-oxo-4-pyridin-3-yl-3-pyridinyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 2-[4-(1-methyl-6-oxo-4-pyridin-3-yl-3-pyridinyl)pyrazol-1-yl]benzoic acid (CID 135355378) is 2-[4-(1-methyl-6-oxo-4-pyridin-3-yl-3-pyridinyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-(1-methyl-6-oxo-4-pyridin-3-yl-3-pyridinyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-(1-methyl-6-oxo-4-pyridin-3-yl-3-pyridinyl)pyrazol-1-yl]benzoic acid is Cn1cc(-c2cnn(-c3ccccc3C(=O)O)c2)c(-c2cccnc2)cc1=O.
What is the InChIKey of 2-[4-(1-methyl-6-oxo-4-pyridin-3-yl-3-pyridinyl)pyrazol-1-yl]benzoic acid?
The InChIKey is DXAROGFUZDIGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c1-24-13-18(17(9-20(24)26)14-5-4-8-22-10-14)15-11-23-25(12-15)19-7-3-2-6-16(19)21(27)28/h2-13H,1H3,(H,27,28).
What are the key properties of 2-[4-(1-methyl-6-oxo-4-pyridin-3-yl-3-pyridinyl)pyrazol-1-yl]benzoic acid?
2-[4-(1-methyl-6-oxo-4-pyridin-3-yl-3-pyridinyl)pyrazol-1-yl]benzoic acid has a molecular weight of 372.38 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methyl-6-oxo-4-pyridin-3-yl-3-pyridinyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 135355378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).