2-(5-chloro-2-methylphenyl)-5-[N-(2-methylprop-1-enyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrole-3-carboxamide

C20H22ClN3O — CID 137139765

IUPAC2-(5-chloro-2-methylphenyl)-5-[N-(2-methylprop-1-enyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrole-3-carboxamide
SMILESC/C=C\C(=N/C=C(C)C)c1cc(C(N)=O)c(-c2cc(Cl)ccc2C)[nH]1
InChIInChI=1S/C20H22ClN3O/c1-5-6-17(23-11-12(2)3)18-10-16(20(22)25)19(24-18)15-9-14(21)8-7-13(15)4/h5-11,24H,1-4H3,(H2,22,25)/b6-5-,23-17+
InChIKeyFKJYOOGVUFOTNM-UPUCFVTBSA-N
MW355.87 g/mol
LogP5.03
Rot. Bonds5

About 2-(5-chloro-2-methylphenyl)-5-[N-(2-methylprop-1-enyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrole-3-carboxamide

2-(5-chloro-2-methylphenyl)-5-[N-(2-methylprop-1-enyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrole-3-carboxamide (PubChem CID 137139765) has the molecular formula C20H22ClN3O and a molecular weight of 355.87 g/mol. Its IUPAC name is 2-(5-chloro-2-methylphenyl)-5-[N-(2-methylprop-1-enyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-(5-chloro-2-methylphenyl)-5-[N-(2-methylprop-1-enyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrole-3-carboxamide
PubChem CID137139765
Molecular FormulaC20H22ClN3O
Molecular Weight355.87 g/mol
Exact Mass355.15
IUPAC Name2-(5-chloro-2-methylphenyl)-5-[N-(2-methylprop-1-enyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrole-3-carboxamide
SMILESC/C=C\C(=N/C=C(C)C)c1cc(C(N)=O)c(-c2cc(Cl)ccc2C)[nH]1
InChIInChI=1S/C20H22ClN3O/c1-5-6-17(23-11-12(2)3)18-10-16(20(22)25)19(24-18)15-9-14(21)8-7-13(15)4/h5-11,24H,1-4H3,(H2,22,25)/b6-5-,23-17+
InChIKeyFKJYOOGVUFOTNM-UPUCFVTBSA-N
XLogP5.03
TPSA71.24 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.87
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(5-chloro-2-methylphenyl)-5-[N-(2-methylprop-1-enyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrole-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methylphenyl)-5-[N-(2-methylprop-1-enyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-(5-chloro-2-methylphenyl)-5-[N-(2-methylprop-1-enyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrole-3-carboxamide (CID 137139765) is 2-(5-chloro-2-methylphenyl)-5-[N-(2-methylprop-1-enyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-(5-chloro-2-methylphenyl)-5-[N-(2-methylprop-1-enyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-(5-chloro-2-methylphenyl)-5-[N-(2-methylprop-1-enyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrole-3-carboxamide is C/C=C\C(=N/C=C(C)C)c1cc(C(N)=O)c(-c2cc(Cl)ccc2C)[nH]1.
What is the InChIKey of 2-(5-chloro-2-methylphenyl)-5-[N-(2-methylprop-1-enyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrole-3-carboxamide?
The InChIKey is FKJYOOGVUFOTNM-UPUCFVTBSA-N. The full InChI is InChI=1S/C20H22ClN3O/c1-5-6-17(23-11-12(2)3)18-10-16(20(22)25)19(24-18)15-9-14(21)8-7-13(15)4/h5-11,24H,1-4H3,(H2,22,25)/b6-5-,23-17+.
What are the key properties of 2-(5-chloro-2-methylphenyl)-5-[N-(2-methylprop-1-enyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrole-3-carboxamide?
2-(5-chloro-2-methylphenyl)-5-[N-(2-methylprop-1-enyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrole-3-carboxamide has a molecular weight of 355.87 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methylphenyl)-5-[N-(2-methylprop-1-enyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 137139765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).