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

C13H12N2O4 — CID 23468170

IUPAC4-(4-acetyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
SMILESCC(=O)c1c(C)[nH]n(-c2ccc(C(=O)O)cc2)c1=O
InChIInChI=1S/C13H12N2O4/c1-7-11(8(2)16)12(17)15(14-7)10-5-3-9(4-6-10)13(18)19/h3-6,14H,1-2H3,(H,18,19)
InChIKeyHJZQFQGRNAGOHH-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.37
Rot. Bonds3

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

4-(4-acetyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid (PubChem CID 23468170) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 4-(4-acetyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-acetyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
PubChem CID23468170
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name4-(4-acetyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
SMILESCC(=O)c1c(C)[nH]n(-c2ccc(C(=O)O)cc2)c1=O
InChIInChI=1S/C13H12N2O4/c1-7-11(8(2)16)12(17)15(14-7)10-5-3-9(4-6-10)13(18)19/h3-6,14H,1-2H3,(H,18,19)
InChIKeyHJZQFQGRNAGOHH-UHFFFAOYSA-N
XLogP1.37
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-2-(4-iodophenyl)-5-methyl-1H-pyrazol-3-one
CID 66986136
4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 20576627
4-[4-[1-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]ethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
CID 54283781
2-(4-fluorophenyl)-5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one
CID 177064754
4-(4-butyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 50889054
tris(4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one);gadolinium
CID 158131704
2-(4-chlorophenyl)-4-(1-hydroxy-3-oxobut-1-enyl)-5-methyl-1H-pyrazol-3-one
CID 1473331
4-[(E)-3-chlorobut-2-enoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 6165996
4-(3,3-dimethylbutanoyl)-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 58084590
bis(4-benzoyl-5-methyl-2-phenyl-1H-pyrazol-3-one);diphenyltin
CID 50897176
2-(4-chlorophenyl)-5-methyl-4-propanoyl-1H-pyrazol-3-one
CID 23468193
4-benzoyl-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 140914000

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid?
The IUPAC name of 4-(4-acetyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid (CID 23468170) is 4-(4-acetyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid.
What is the SMILES notation for 4-(4-acetyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid?
The canonical SMILES for 4-(4-acetyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid is CC(=O)c1c(C)[nH]n(-c2ccc(C(=O)O)cc2)c1=O.
What is the InChIKey of 4-(4-acetyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid?
The InChIKey is HJZQFQGRNAGOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-7-11(8(2)16)12(17)15(14-7)10-5-3-9(4-6-10)13(18)19/h3-6,14H,1-2H3,(H,18,19).
What are the key properties of 4-(4-acetyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid?
4-(4-acetyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid has a molecular weight of 260.25 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid is sourced from PubChem (CID 23468170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).