2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carboxylic acid

C16H13N3O3 — CID 76901433

IUPAC2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-n2[nH]c(Cc3ccccc3)cc2=O)c1
InChIInChI=1S/C16H13N3O3/c20-15-10-13(8-11-4-2-1-3-5-11)18-19(15)14-9-12(16(21)22)6-7-17-14/h1-7,9-10,18H,8H2,(H,21,22)
InChIKeyGRGDWUMYWYDYRO-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.85
Rot. Bonds4

About 2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carboxylic acid

2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carboxylic acid (PubChem CID 76901433) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carboxylic acid
PubChem CID76901433
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-n2[nH]c(Cc3ccccc3)cc2=O)c1
InChIInChI=1S/C16H13N3O3/c20-15-10-13(8-11-4-2-1-3-5-11)18-19(15)14-9-12(16(21)22)6-7-17-14/h1-7,9-10,18H,8H2,(H,21,22)
InChIKeyGRGDWUMYWYDYRO-UHFFFAOYSA-N
XLogP1.85
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carboxylic acid (CID 76901433) is 2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carboxylic acid is O=C(O)c1ccnc(-n2[nH]c(Cc3ccccc3)cc2=O)c1.
What is the InChIKey of 2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carboxylic acid?
The InChIKey is GRGDWUMYWYDYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c20-15-10-13(8-11-4-2-1-3-5-11)18-19(15)14-9-12(16(21)22)6-7-17-14/h1-7,9-10,18H,8H2,(H,21,22).
What are the key properties of 2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carboxylic acid?
2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 76901433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).