3-(3-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid

C20H19N3O4 — CID 90093939

IUPAC3-(3-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
SMILESCc1cccc(C(CC(=O)O)NC(=O)c2cc(=O)n(-c3ccccc3)[nH]2)c1
InChIInChI=1S/C20H19N3O4/c1-13-6-5-7-14(10-13)16(12-19(25)26)21-20(27)17-11-18(24)23(22-17)15-8-3-2-4-9-15/h2-11,16,22H,12H2,1H3,(H,21,27)(H,25,26)
InChIKeyVRZQAKKRWLSKCG-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.42
Rot. Bonds6

About 3-(3-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid

3-(3-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid (PubChem CID 90093939) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 3-(3-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(3-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
PubChem CID90093939
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name3-(3-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
SMILESCc1cccc(C(CC(=O)O)NC(=O)c2cc(=O)n(-c3ccccc3)[nH]2)c1
InChIInChI=1S/C20H19N3O4/c1-13-6-5-7-14(10-13)16(12-19(25)26)21-20(27)17-11-18(24)23(22-17)15-8-3-2-4-9-15/h2-11,16,22H,12H2,1H3,(H,21,27)(H,25,26)
InChIKeyVRZQAKKRWLSKCG-UHFFFAOYSA-N
XLogP2.42
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 90094203
3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-phenoxyphenyl)propanoic acid
CID 71449893
3-(2-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 78071828
3-(3,5-difluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 90093608
(3S)-3-(3-chlorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90094443
(3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 90094168
3-(4-fluoro-2-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 90093952
3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 90093914
(3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 90093614
(3S)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71449892
3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid
CID 90093286
3-[(3-oxo-2-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 90093719

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(3-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid (CID 90093939) is 3-(3-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(3-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(3-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid is Cc1cccc(C(CC(=O)O)NC(=O)c2cc(=O)n(-c3ccccc3)[nH]2)c1.
What is the InChIKey of 3-(3-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid?
The InChIKey is VRZQAKKRWLSKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-13-6-5-7-14(10-13)16(12-19(25)26)21-20(27)17-11-18(24)23(22-17)15-8-3-2-4-9-15/h2-11,16,22H,12H2,1H3,(H,21,27)(H,25,26).
What are the key properties of 3-(3-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid?
3-(3-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid has a molecular weight of 365.39 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 90093939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).