(3S)-3-[(4-methoxy-1-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid

C21H21N3O4 — CID 71462413

IUPAC(3S)-3-[(4-methoxy-1-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
SMILESCOc1cn(-c2ccccc2)nc1C(=O)N[C@@H](CC(=O)O)c1ccccc1C
InChIInChI=1S/C21H21N3O4/c1-14-8-6-7-11-16(14)17(12-19(25)26)22-21(27)20-18(28-2)13-24(23-20)15-9-4-3-5-10-15/h3-11,13,17H,12H2,1-2H3,(H,22,27)(H,25,26)/t17-/m0/s1
InChIKeyAFWPMJBLCXDAFL-KRWDZBQOSA-N
MW379.42 g/mol
LogP3.14
Rot. Bonds7

About (3S)-3-[(4-methoxy-1-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid

(3S)-3-[(4-methoxy-1-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 71462413) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (3S)-3-[(4-methoxy-1-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[(4-methoxy-1-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
PubChem CID71462413
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(3S)-3-[(4-methoxy-1-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
SMILESCOc1cn(-c2ccccc2)nc1C(=O)N[C@@H](CC(=O)O)c1ccccc1C
InChIInChI=1S/C21H21N3O4/c1-14-8-6-7-11-16(14)17(12-19(25)26)22-21(27)20-18(28-2)13-24(23-20)15-9-4-3-5-10-15/h3-11,13,17H,12H2,1-2H3,(H,22,27)(H,25,26)/t17-/m0/s1
InChIKeyAFWPMJBLCXDAFL-KRWDZBQOSA-N
XLogP3.14
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 71458888
4-methoxy-N-[(4-methylphenyl)methyl]-1-phenylpyrazole-3-carboxamide
CID 7581178
N-benzyl-4-methoxy-1-phenylpyrazole-3-carboxamide
CID 7992482
4-methoxy-N-(4-methylphenyl)-1-phenylpyrazole-3-carboxamide
CID 9534923
N-(4-fluoro-2-methylphenyl)-4-methoxy-1-phenylpyrazole-3-carboxamide
CID 8378271
N-(2,6-difluorobenzyl)-1-(4-fluorophenyl)-4-methoxy-1H-pyrazole-3-carboxamide
CID 42109692
N-[1-(3,4-difluorophenyl)ethyl]-4-methoxy-1-phenylpyrazole-3-carboxamide
CID 45845021
4-hydroxy-N-(2-methoxyethyl)-1-(3-propan-2-ylphenyl)pyrazole-3-carboxamide
CID 71873869
4-methoxy-1-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 9171561
N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(4-fluorophenyl)-4-methoxy-1H-pyrazole-3-carboxamide
CID 25284344
N-benzyl-1-(4-fluorophenyl)-4-methoxy-1H-pyrazole-3-carboxamide
CID 25284347
methyl 4-[1-(4-fluorophenyl)-4-methoxy-1H-pyrazole-3-amido]benzoate
CID 25284365

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-methoxy-1-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[(4-methoxy-1-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid (CID 71462413) is (3S)-3-[(4-methoxy-1-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[(4-methoxy-1-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[(4-methoxy-1-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid is COc1cn(-c2ccccc2)nc1C(=O)N[C@@H](CC(=O)O)c1ccccc1C.
What is the InChIKey of (3S)-3-[(4-methoxy-1-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is AFWPMJBLCXDAFL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14-8-6-7-11-16(14)17(12-19(25)26)22-21(27)20-18(28-2)13-24(23-20)15-9-4-3-5-10-15/h3-11,13,17H,12H2,1-2H3,(H,22,27)(H,25,26)/t17-/m0/s1.
What are the key properties of (3S)-3-[(4-methoxy-1-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid?
(3S)-3-[(4-methoxy-1-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 379.42 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-methoxy-1-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 71462413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).