4-(3,4,4-trimethyl-5-oxopyrazol-1-yl)benzoic acid

C13H14N2O3 — CID 134090412

IUPAC4-(3,4,4-trimethyl-5-oxopyrazol-1-yl)benzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1(C)C
InChIInChI=1S/C13H14N2O3/c1-8-13(2,3)12(18)15(14-8)10-6-4-9(5-7-10)11(16)17/h4-7H,1-3H3,(H,16,17)
InChIKeyJBPWDIOLDJDLOV-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.13
Rot. Bonds2

About 4-(3,4,4-trimethyl-5-oxopyrazol-1-yl)benzoic acid

4-(3,4,4-trimethyl-5-oxopyrazol-1-yl)benzoic acid (PubChem CID 134090412) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-(3,4,4-trimethyl-5-oxopyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(3,4,4-trimethyl-5-oxopyrazol-1-yl)benzoic acid
PubChem CID134090412
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name4-(3,4,4-trimethyl-5-oxopyrazol-1-yl)benzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1(C)C
InChIInChI=1S/C13H14N2O3/c1-8-13(2,3)12(18)15(14-8)10-6-4-9(5-7-10)11(16)17/h4-7H,1-3H3,(H,16,17)
InChIKeyJBPWDIOLDJDLOV-UHFFFAOYSA-N
XLogP2.13
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl)-4,5-dimethyl-2-phenylpyrazol-3-one
CID 43834929
sodium (Z)-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methanolate
CID 59051004
4-hydroxy-5-methyl-4-phenacyl-2-phenylpyrazol-3-one
CID 122224342
1-(4-carboxyphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 25219455
4,4-dichloro-5-methyl-2-phenylpyrazol-3-one
CID 847413
CID 158355468
CID 158355468
alumane;4-methylbenzoic acid
CID 173230362
sodium 4-methylbenzoic acid
CID 164511663
indigane;4-methylbenzoic acid
CID 173230327
4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 64837233
(5S,6R)-1,7-dimethyl-3,9-diphenyl-11-oxa-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,7-diene-4,10-dione
CID 27234921
4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzoic acid
CID 15834353

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4-trimethyl-5-oxopyrazol-1-yl)benzoic acid?
The IUPAC name of 4-(3,4,4-trimethyl-5-oxopyrazol-1-yl)benzoic acid (CID 134090412) is 4-(3,4,4-trimethyl-5-oxopyrazol-1-yl)benzoic acid.
What is the SMILES notation for 4-(3,4,4-trimethyl-5-oxopyrazol-1-yl)benzoic acid?
The canonical SMILES for 4-(3,4,4-trimethyl-5-oxopyrazol-1-yl)benzoic acid is CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1(C)C.
What is the InChIKey of 4-(3,4,4-trimethyl-5-oxopyrazol-1-yl)benzoic acid?
The InChIKey is JBPWDIOLDJDLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8-13(2,3)12(18)15(14-8)10-6-4-9(5-7-10)11(16)17/h4-7H,1-3H3,(H,16,17).
What are the key properties of 4-(3,4,4-trimethyl-5-oxopyrazol-1-yl)benzoic acid?
4-(3,4,4-trimethyl-5-oxopyrazol-1-yl)benzoic acid has a molecular weight of 246.27 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4-trimethyl-5-oxopyrazol-1-yl)benzoic acid is sourced from PubChem (CID 134090412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).