3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-methylpyrazol-3-yl)phenyl]pyrrol-2-yl]propanoic acid

C25H24N4O3 — CID 46180873

IUPAC3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-methylpyrazol-3-yl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-c2ccnn2C)cc1
InChIInChI=1S/C25H24N4O3/c1-16-15-19(25(26)32)7-10-21(16)29-20(9-12-24(30)31)8-11-23(29)18-5-3-17(4-6-18)22-13-14-27-28(22)2/h3-8,10-11,13-15H,9,12H2,1-2H3,(H2,26,32)(H,30,31)
InChIKeyODYRIGCZGYIKFE-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.97
Rot. Bonds7

About 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-methylpyrazol-3-yl)phenyl]pyrrol-2-yl]propanoic acid

3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-methylpyrazol-3-yl)phenyl]pyrrol-2-yl]propanoic acid (PubChem CID 46180873) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-methylpyrazol-3-yl)phenyl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-methylpyrazol-3-yl)phenyl]pyrrol-2-yl]propanoic acid
PubChem CID46180873
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-methylpyrazol-3-yl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-c2ccnn2C)cc1
InChIInChI=1S/C25H24N4O3/c1-16-15-19(25(26)32)7-10-21(16)29-20(9-12-24(30)31)8-11-23(29)18-5-3-17(4-6-18)22-13-14-27-28(22)2/h3-8,10-11,13-15H,9,12H2,1-2H3,(H2,26,32)(H,30,31)
InChIKeyODYRIGCZGYIKFE-UHFFFAOYSA-N
XLogP3.97
TPSA103.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Analyze 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-methylpyrazol-3-yl)phenyl]pyrrol-2-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[[4-[(1-Benzylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 57521297
2-[3,5-Dimethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 59054516
2-[3,5-Diethyl-1-[[4-[(1-ethylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 59054517
2-[1-[[4-[(1-Ethylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 86766352
2-[3,5-Diethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 86766355
1-benzyl-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide
CID 5455199
1-benzyl-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide
CID 5455223
1-benzyl-N'-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylene]-2,3-dimethyl-1H-indole-5-carbohydrazide
CID 6875061
3-[[5-[3-Tert-butyl-4-(2-propan-2-ylpyrazol-2-ium-1-yl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 118707354
4-[3-[[4-(4-Butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]butanoic acid
CID 118711972
3-[3-[[4-(4-Butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]propanoic acid
CID 118711973
3-[1-(4-Carbamoyl-2-methylphenyl)-5-[4-(1,2,4-triazol-4-yl)phenyl]pyrrol-2-yl]propanoic acid
CID 46181818

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-methylpyrazol-3-yl)phenyl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-methylpyrazol-3-yl)phenyl]pyrrol-2-yl]propanoic acid (CID 46180873) is 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-methylpyrazol-3-yl)phenyl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-methylpyrazol-3-yl)phenyl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-methylpyrazol-3-yl)phenyl]pyrrol-2-yl]propanoic acid is Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-c2ccnn2C)cc1.
What is the InChIKey of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-methylpyrazol-3-yl)phenyl]pyrrol-2-yl]propanoic acid?
The InChIKey is ODYRIGCZGYIKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-16-15-19(25(26)32)7-10-21(16)29-20(9-12-24(30)31)8-11-23(29)18-5-3-17(4-6-18)22-13-14-27-28(22)2/h3-8,10-11,13-15H,9,12H2,1-2H3,(H2,26,32)(H,30,31).
What are the key properties of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-methylpyrazol-3-yl)phenyl]pyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-methylpyrazol-3-yl)phenyl]pyrrol-2-yl]propanoic acid has a molecular weight of 428.49 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-methylpyrazol-3-yl)phenyl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 46180873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).