3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid

C18H15N3O3 — CID 11209438

IUPAC3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-n1ncc(C(=O)c2ccccc2)c1N
InChIInChI=1S/C18H15N3O3/c1-11-7-8-13(18(23)24)9-15(11)21-17(19)14(10-20-21)16(22)12-5-3-2-4-6-12/h2-10H,19H2,1H3,(H,23,24)
InChIKeyVTWKMMRTCFYHHB-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.69
Rot. Bonds4

About 3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid

3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid (PubChem CID 11209438) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid
PubChem CID11209438
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-n1ncc(C(=O)c2ccccc2)c1N
InChIInChI=1S/C18H15N3O3/c1-11-7-8-13(18(23)24)9-15(11)21-17(19)14(10-20-21)16(22)12-5-3-2-4-6-12/h2-10H,19H2,1H3,(H,23,24)
InChIKeyVTWKMMRTCFYHHB-UHFFFAOYSA-N
XLogP2.69
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-Amino-1-(4-fluorophenyl)4-[3-(2-hydroxyethyl)benzoyl]pyrazole
CID 9840263
[5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-hydroxy-3-methyl-butyl)phenyl]methanone
CID 11660643
4-benzoyl-1-(2-methylphenyl)-1H-pyrazol-5-amine
CID 11716060
1-(3-{[5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}phenyl)ethane-1,2-diol
CID 9949860
[5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(1,2-dihydroxy-1-hydroxymethylethyl)phenyl]methanone
CID 11530816
4-(5-Amino-4-phenyl-1-pyrazolyl)benzoic acid
CID 1302358
[5-Amino-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]-(2-hydroxyphenyl)methanone
CID 2117655
4-Methyl-3-[(1-phenyl-5-propylpyrazole-4-carbonyl)amino]benzoic acid
CID 118725460
3-(5-amino-4-(ethoxycarbonyl)-1H-pyrazol-1-yl)benzoic acid
CID 16777272
3-(1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-ylamino)-4-methylbenzoic acid
CID 45267493
3-[1-(2-Carbamoylphenyl)pyrazol-4-yl]benzoic acid
CID 56717948
5-Amino-1-[4-(3-oxo-2,3-diphenylpropyl)phenyl]pyrazole-4-carboxylic acid
CID 134157041

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid?
The IUPAC name of 3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid (CID 11209438) is 3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid?
The canonical SMILES for 3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-n1ncc(C(=O)c2ccccc2)c1N.
What is the InChIKey of 3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid?
The InChIKey is VTWKMMRTCFYHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-11-7-8-13(18(23)24)9-15(11)21-17(19)14(10-20-21)16(22)12-5-3-2-4-6-12/h2-10H,19H2,1H3,(H,23,24).
What are the key properties of 3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid?
3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid has a molecular weight of 321.34 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid is sourced from PubChem (CID 11209438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).