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

C15H18N2O3 — CID 50889054

IUPAC4-(4-butyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
SMILESCCCCc1c(C)[nH]n(-c2ccc(C(=O)O)cc2)c1=O
InChIInChI=1S/C15H18N2O3/c1-3-4-5-13-10(2)16-17(14(13)18)12-8-6-11(7-9-12)15(19)20/h6-9,16H,3-5H2,1-2H3,(H,19,20)
InChIKeyLQZYXGDHJQRRMX-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.51
Rot. Bonds5

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

4-(4-butyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid (PubChem CID 50889054) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-(4-butyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-butyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
PubChem CID50889054
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name4-(4-butyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
SMILESCCCCc1c(C)[nH]n(-c2ccc(C(=O)O)cc2)c1=O
InChIInChI=1S/C15H18N2O3/c1-3-4-5-13-10(2)16-17(14(13)18)12-8-6-11(7-9-12)15(19)20/h6-9,16H,3-5H2,1-2H3,(H,19,20)
InChIKeyLQZYXGDHJQRRMX-UHFFFAOYSA-N
XLogP2.51
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-acetyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 23468170
4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 20576627
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
N-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]benzamide
CID 177374356
2-(4-fluorophenyl)-5-methyl-4-(3-methylbutyl)-1H-pyrazol-3-one
CID 17168667
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
5-butyl-6-methyl-2-phenyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
CID 6463277
4-benzyl-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 69343421
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
3-[5-ethyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid
CID 117124325
N-cyclooctyl-3-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]propanamide
CID 17469992

Frequently Asked Questions

What is the IUPAC name of 4-(4-butyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid?
The IUPAC name of 4-(4-butyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid (CID 50889054) is 4-(4-butyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid.
What is the SMILES notation for 4-(4-butyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid?
The canonical SMILES for 4-(4-butyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid is CCCCc1c(C)[nH]n(-c2ccc(C(=O)O)cc2)c1=O.
What is the InChIKey of 4-(4-butyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid?
The InChIKey is LQZYXGDHJQRRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-4-5-13-10(2)16-17(14(13)18)12-8-6-11(7-9-12)15(19)20/h6-9,16H,3-5H2,1-2H3,(H,19,20).
What are the key properties of 4-(4-butyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid?
4-(4-butyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid is sourced from PubChem (CID 50889054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).