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

C19H23N3O4 — CID 90093650

IUPAC(3S)-3-[(2-cyclopentyl-3-oxo-1H-pyrazole-5-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(=O)n(C2CCCC2)[nH]1
InChIInChI=1S/C19H23N3O4/c1-12-6-2-5-9-14(12)15(11-18(24)25)20-19(26)16-10-17(23)22(21-16)13-7-3-4-8-13/h2,5-6,9-10,13,15,21H,3-4,7-8,11H2,1H3,(H,20,26)(H,24,25)/t15-/m0/s1
InChIKeyDKTIDIBBTSLSKY-HNNXBMFYSA-N
MW357.41 g/mol
LogP2.55
Rot. Bonds6

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

(3S)-3-[(2-cyclopentyl-3-oxo-1H-pyrazole-5-carbonyl)amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 90093650) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is (3S)-3-[(2-cyclopentyl-3-oxo-1H-pyrazole-5-carbonyl)amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[(2-cyclopentyl-3-oxo-1H-pyrazole-5-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
PubChem CID90093650
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name(3S)-3-[(2-cyclopentyl-3-oxo-1H-pyrazole-5-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(=O)n(C2CCCC2)[nH]1
InChIInChI=1S/C19H23N3O4/c1-12-6-2-5-9-14(12)15(11-18(24)25)20-19(26)16-10-17(23)22(21-16)13-7-3-4-8-13/h2,5-6,9-10,13,15,21H,3-4,7-8,11H2,1H3,(H,20,26)(H,24,25)/t15-/m0/s1
InChIKeyDKTIDIBBTSLSKY-HNNXBMFYSA-N
XLogP2.55
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 78071828
(3S)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71449892
3-[(1-cyclopentylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 86782572
(3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71451692
(3S)-3-(2-methylphenyl)-3-[[3-oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093535
3-(4-fluoro-2-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 90093952
(3S)-3-[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 98271190
2-cyclopentyl-3-oxo-1H-pyrazole-5-carboxylic acid
CID 67363791
ethyl 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoate
CID 71257893
3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(5-fluoro-2-methylphenyl)propanoic acid
CID 90093933
3-(methylamino)-3-(2-methylphenyl)propanoic acid
CID 65236485
3-(2-fluorophenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093506

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-cyclopentyl-3-oxo-1H-pyrazole-5-carbonyl)amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[(2-cyclopentyl-3-oxo-1H-pyrazole-5-carbonyl)amino]-3-(2-methylphenyl)propanoic acid (CID 90093650) is (3S)-3-[(2-cyclopentyl-3-oxo-1H-pyrazole-5-carbonyl)amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[(2-cyclopentyl-3-oxo-1H-pyrazole-5-carbonyl)amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[(2-cyclopentyl-3-oxo-1H-pyrazole-5-carbonyl)amino]-3-(2-methylphenyl)propanoic acid is Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(=O)n(C2CCCC2)[nH]1.
What is the InChIKey of (3S)-3-[(2-cyclopentyl-3-oxo-1H-pyrazole-5-carbonyl)amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is DKTIDIBBTSLSKY-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-12-6-2-5-9-14(12)15(11-18(24)25)20-19(26)16-10-17(23)22(21-16)13-7-3-4-8-13/h2,5-6,9-10,13,15,21H,3-4,7-8,11H2,1H3,(H,20,26)(H,24,25)/t15-/m0/s1.
What are the key properties of (3S)-3-[(2-cyclopentyl-3-oxo-1H-pyrazole-5-carbonyl)amino]-3-(2-methylphenyl)propanoic acid?
(3S)-3-[(2-cyclopentyl-3-oxo-1H-pyrazole-5-carbonyl)amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 357.41 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-cyclopentyl-3-oxo-1H-pyrazole-5-carbonyl)amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 90093650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).