4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid

C11H10N2O3 — CID 2938675

IUPAC4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
SMILESCc1cc(=O)n(-c2ccc(C(=O)O)cc2)[nH]1
InChIInChI=1S/C11H10N2O3/c1-7-6-10(14)13(12-7)9-4-2-8(3-5-9)11(15)16/h2-6,12H,1H3,(H,15,16)
InChIKeyUCPCNLOLCYTUOE-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.17
Rot. Bonds2

About 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid

4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid (PubChem CID 2938675) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
PubChem CID2938675
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
SMILESCc1cc(=O)n(-c2ccc(C(=O)O)cc2)[nH]1
InChIInChI=1S/C11H10N2O3/c1-7-6-10(14)13(12-7)9-4-2-8(3-5-9)11(15)16/h2-6,12H,1H3,(H,15,16)
InChIKeyUCPCNLOLCYTUOE-UHFFFAOYSA-N
XLogP1.17
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid?
The IUPAC name of 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid (CID 2938675) is 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid.
What is the SMILES notation for 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid?
The canonical SMILES for 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid is Cc1cc(=O)n(-c2ccc(C(=O)O)cc2)[nH]1.
What is the InChIKey of 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid?
The InChIKey is UCPCNLOLCYTUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-7-6-10(14)13(12-7)9-4-2-8(3-5-9)11(15)16/h2-6,12H,1H3,(H,15,16).
What are the key properties of 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid?
4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid has a molecular weight of 218.21 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid is sourced from PubChem (CID 2938675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).