1-(4-chlorophenyl)-2,5-dimethyl-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrole-3-carboxamide

C23H22ClN5O — CID 56547157

IUPAC1-(4-chlorophenyl)-2,5-dimethyl-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NC(Cn2cncn2)c2ccccc2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN5O/c1-16-12-21(17(2)29(16)20-10-8-19(24)9-11-20)23(30)27-22(13-28-15-25-14-26-28)18-6-4-3-5-7-18/h3-12,14-15,22H,13H2,1-2H3,(H,27,30)
InChIKeyMOWCDIXKRBAIGK-UHFFFAOYSA-N
MW419.92 g/mol
LogP4.51
Rot. Bonds6

About 1-(4-chlorophenyl)-2,5-dimethyl-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrole-3-carboxamide

1-(4-chlorophenyl)-2,5-dimethyl-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrole-3-carboxamide (PubChem CID 56547157) has the molecular formula C23H22ClN5O and a molecular weight of 419.92 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2,5-dimethyl-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2,5-dimethyl-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrole-3-carboxamide
PubChem CID56547157
Molecular FormulaC23H22ClN5O
Molecular Weight419.92 g/mol
Exact Mass419.15
IUPAC Name1-(4-chlorophenyl)-2,5-dimethyl-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NC(Cn2cncn2)c2ccccc2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN5O/c1-16-12-21(17(2)29(16)20-10-8-19(24)9-11-20)23(30)27-22(13-28-15-25-14-26-28)18-6-4-3-5-7-18/h3-12,14-15,22H,13H2,1-2H3,(H,27,30)
InChIKeyMOWCDIXKRBAIGK-UHFFFAOYSA-N
XLogP4.51
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethyl-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyridine-3-carboxamide
CID 56827245
1-(3-chloro-4-methylphenyl)-3-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]urea
CID 51135005
(2R)-2-phenyl-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]propanamide
CID 99855935
3-acetamido-4-methyl-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]benzamide
CID 52514812
3-acetamido-4-methyl-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]benzamide
CID 52514811
N-(3-chloro-4-methylphenyl)-N'-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]oxamide
CID 97070868
6-[[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]carbamoyl]pyridine-2-carboxylic acid
CID 146128301
N-[(2S)-1-aminopropan-2-yl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 120505660
5-methyl-4-nitro-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]thiophene-2-carboxamide
CID 51133786
4-fluoro-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]-3-(prop-2-enylsulfamoyl)benzamide
CID 56547602
1-(4-chlorophenyl)-2,5-dimethyl-N-[2-(methylamino)propyl]pyrrole-3-carboxamide
CID 120826815
N-(2-amino-1-cyclopropylethyl)-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
CID 119612673

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2,5-dimethyl-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-2,5-dimethyl-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrole-3-carboxamide (CID 56547157) is 1-(4-chlorophenyl)-2,5-dimethyl-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-2,5-dimethyl-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-2,5-dimethyl-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrole-3-carboxamide is Cc1cc(C(=O)NC(Cn2cncn2)c2ccccc2)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2,5-dimethyl-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrole-3-carboxamide?
The InChIKey is MOWCDIXKRBAIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O/c1-16-12-21(17(2)29(16)20-10-8-19(24)9-11-20)23(30)27-22(13-28-15-25-14-26-28)18-6-4-3-5-7-18/h3-12,14-15,22H,13H2,1-2H3,(H,27,30).
What are the key properties of 1-(4-chlorophenyl)-2,5-dimethyl-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrole-3-carboxamide?
1-(4-chlorophenyl)-2,5-dimethyl-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrole-3-carboxamide has a molecular weight of 419.92 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2,5-dimethyl-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrole-3-carboxamide is sourced from PubChem (CID 56547157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).