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

C23H21N5O3 — CID 46181818

IUPAC3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(1,2,4-triazol-4-yl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2cnnc2)cc1
InChIInChI=1S/C23H21N5O3/c1-15-12-17(23(24)31)4-9-20(15)28-19(8-11-22(29)30)7-10-21(28)16-2-5-18(6-3-16)27-13-25-26-14-27/h2-7,9-10,12-14H,8,11H2,1H3,(H2,24,31)(H,29,30)
InChIKeyLXJYQCRYUMLKKE-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.15
Rot. Bonds7

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

3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(1,2,4-triazol-4-yl)phenyl]pyrrol-2-yl]propanoic acid (PubChem CID 46181818) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(1,2,4-triazol-4-yl)phenyl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(1,2,4-triazol-4-yl)phenyl]pyrrol-2-yl]propanoic acid
PubChem CID46181818
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(1,2,4-triazol-4-yl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2cnnc2)cc1
InChIInChI=1S/C23H21N5O3/c1-15-12-17(23(24)31)4-9-20(15)28-19(8-11-22(29)30)7-10-21(28)16-2-5-18(6-3-16)27-13-25-26-14-27/h2-7,9-10,12-14H,8,11H2,1H3,(H2,24,31)(H,29,30)
InChIKeyLXJYQCRYUMLKKE-UHFFFAOYSA-N
XLogP3.15
TPSA116.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(1,2,4-triazol-4-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

N-6022
CID 44623946
1-[4-(Aminocarbonyl)-2-methylphenyl]-5-[4-(2-ethyl-1h-imidazol-1-yl)phenyl]-1h-pyrrole-2-propanoic acid
CID 46174487
1-[4-(Aminocarbonyl)-2-methylphenyl]-5-[4-(2-methyl-1h-imidazol-1-yl)phenyl]-1h-pyrrole-2-propanoic acid
CID 46174540
3-[1-(4-Carbamoyl-2-methylphenyl)-5-[4-(2-methylpyrazol-3-yl)phenyl]pyrrol-2-yl]propanoic acid
CID 46180873
3-[1-(4-Carbamoyl-2-methylphenyl)-5-(2-imidazol-1-ylpyrimidin-5-yl)pyrrol-2-yl]propanoic acid
CID 56679232
3-[1-(4-Carbamoyl-2-methylphenyl)-5-(5-imidazol-1-yl-2-pyridinyl)pyrrol-2-yl]propanoic acid
CID 56675919
1-[4-(Aminocarbonyl)-2-methylphenyl]-5-[4-(4-methyl-1h-imidazol-1-yl)phenyl]-1h-pyrrole-2-propanoic acid
CID 46174488
3-[1-(4-Carbamoyl-2-methylphenyl)-5-[4-(2-cyclopropylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
CID 46180959
3-[1-(4-Carbamoyl-2-methylphenyl)-5-[4-[2-(hydroxymethyl)imidazol-1-yl]phenyl]pyrrol-2-yl]propanoic acid
CID 46181033
1-[4-(Aminocarbonyl)-2-methylphenyl]-5-[4-(1h-pyrazol-1-yl)phenyl]-1h-pyrrole-2-propanoic acid
CID 46181894
3-[1-(4-Carbamoyl-2-methylphenyl)-5-[4-(tetrazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
CID 46181895
3-[1-(4-Carbamoyl-2-methylphenyl)-5-(6-imidazol-1-yl-3-pyridinyl)pyrrol-2-yl]propanoic acid
CID 56665618

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(1,2,4-triazol-4-yl)phenyl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(1,2,4-triazol-4-yl)phenyl]pyrrol-2-yl]propanoic acid (CID 46181818) is 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(1,2,4-triazol-4-yl)phenyl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(1,2,4-triazol-4-yl)phenyl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(1,2,4-triazol-4-yl)phenyl]pyrrol-2-yl]propanoic acid is Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2cnnc2)cc1.
What is the InChIKey of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(1,2,4-triazol-4-yl)phenyl]pyrrol-2-yl]propanoic acid?
The InChIKey is LXJYQCRYUMLKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-15-12-17(23(24)31)4-9-20(15)28-19(8-11-22(29)30)7-10-21(28)16-2-5-18(6-3-16)27-13-25-26-14-27/h2-7,9-10,12-14H,8,11H2,1H3,(H2,24,31)(H,29,30).
What are the key properties of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(1,2,4-triazol-4-yl)phenyl]pyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(1,2,4-triazol-4-yl)phenyl]pyrrol-2-yl]propanoic acid has a molecular weight of 415.45 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(1,2,4-triazol-4-yl)phenyl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 46181818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).