4-[4-[(4-methylphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid

C15H14N2O4 — CID 90833893

IUPAC4-[4-[(4-methylphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid
SMILESCc1ccc(Cc2cn[nH]c2C(=O)CC(=O)C(=O)O)cc1
InChIInChI=1S/C15H14N2O4/c1-9-2-4-10(5-3-9)6-11-8-16-17-14(11)12(18)7-13(19)15(20)21/h2-5,8H,6-7H2,1H3,(H,16,17)(H,20,21)
InChIKeyWSKCYYQOAZYRPY-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.54
Rot. Bonds6

About 4-[4-[(4-methylphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid

4-[4-[(4-methylphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid (PubChem CID 90833893) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 4-[4-[(4-methylphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[4-[(4-methylphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid
PubChem CID90833893
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name4-[4-[(4-methylphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid
SMILESCc1ccc(Cc2cn[nH]c2C(=O)CC(=O)C(=O)O)cc1
InChIInChI=1S/C15H14N2O4/c1-9-2-4-10(5-3-9)6-11-8-16-17-14(11)12(18)7-13(19)15(20)21/h2-5,8H,6-7H2,1H3,(H,16,17)(H,20,21)
InChIKeyWSKCYYQOAZYRPY-UHFFFAOYSA-N
XLogP1.54
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid
CID 91146907
5-[(4-methylphenyl)methyl]-1H-pyrazole-4-carbonyl chloride
CID 174611062
2-methyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine;oxalic acid
CID 17461527
N-methyl-4-[[2-(4-phenylphenyl)acetyl]amino]-1H-pyrazole-5-carboxamide
CID 69380891
4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 22269445
2-(4-fluorophenyl)-1-[4-[2-(3-methylphenyl)-2-oxoethyl]-1H-pyrazol-5-yl]ethanone
CID 58091102
4-[1-[(4-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-2,4-dioxobutanoic acid
CID 54202201
2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylic acid
CID 62331145
2-(5-methoxycarbonyl-1H-pyrazol-4-yl)acetic acid
CID 83876349
5-methyl-2-[(4-methylphenyl)methyl]benzoic acid
CID 15740404
cis-(1S,2R)-2-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]cyclopentane-1-carboxylic acid
CID 138021569
N-methyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide
CID 91220940

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-methylphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[4-[(4-methylphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid (CID 90833893) is 4-[4-[(4-methylphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[4-[(4-methylphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[4-[(4-methylphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid is Cc1ccc(Cc2cn[nH]c2C(=O)CC(=O)C(=O)O)cc1.
What is the InChIKey of 4-[4-[(4-methylphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid?
The InChIKey is WSKCYYQOAZYRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-9-2-4-10(5-3-9)6-11-8-16-17-14(11)12(18)7-13(19)15(20)21/h2-5,8H,6-7H2,1H3,(H,16,17)(H,20,21).
What are the key properties of 4-[4-[(4-methylphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid?
4-[4-[(4-methylphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid has a molecular weight of 286.29 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-methylphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 90833893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).