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

C12H10N2O4 — CID 20576627

IUPAC4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
SMILESCc1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)c1C=O
InChIInChI=1S/C12H10N2O4/c1-7-10(6-15)11(16)14(13-7)9-4-2-8(3-5-9)12(17)18/h2-6,13H,1H3,(H,17,18)
InChIKeyNELFCYPIEIIKDF-UHFFFAOYSA-N
MW246.22 g/mol
LogP0.98
Rot. Bonds3

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

4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid (PubChem CID 20576627) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
PubChem CID20576627
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
SMILESCc1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)c1C=O
InChIInChI=1S/C12H10N2O4/c1-7-10(6-15)11(16)14(13-7)9-4-2-8(3-5-9)12(17)18/h2-6,13H,1H3,(H,17,18)
InChIKeyNELFCYPIEIIKDF-UHFFFAOYSA-N
XLogP0.98
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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)benzenesulfonamide
CID 71761640
4-(4-butyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 50889054
4-[4-[[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-hydroxy-5-methyl-3H-pyrazol-2-yl]benzoic acid
CID 136657725
4-[3-[5-carboxy-2-(4-carboxyphenyl)-3-oxo-1H-pyrazol-4-yl]propa-1,2-dienyl]-2-(4-carboxyphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 90901291
4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-2,4-dimethylpenta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
CID 163957379
3-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid
CID 135699745
3-[[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid
CID 135589281
4-[(4E)-4-[(E)-3-[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 59951525
2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid
CID 687875
4-(tert-butyliminomethyl)-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 135628388
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

Frequently Asked Questions

What is the IUPAC name of 4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid?
The IUPAC name of 4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid (CID 20576627) is 4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid.
What is the SMILES notation for 4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid?
The canonical SMILES for 4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid is Cc1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)c1C=O.
What is the InChIKey of 4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid?
The InChIKey is NELFCYPIEIIKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-7-10(6-15)11(16)14(13-7)9-4-2-8(3-5-9)12(17)18/h2-6,13H,1H3,(H,17,18).
What are the key properties of 4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid?
4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid has a molecular weight of 246.22 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid is sourced from PubChem (CID 20576627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).