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

C20H22ClN3O — CID 137139765

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 Name: 2-(5-chloro-2-methylphenyl)-5-[N-(2-methylprop-1-enyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 137139765
• Molecular Formula: C20H22ClN3O
• Molecular Weight: 355.87 g/mol
• Exact Mass: 355.15
• IUPAC Name: 2-(5-chloro-2-methylphenyl)-5-[N-(2-methylprop-1-enyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrole-3-carboxamide
• SMILES: C/C=C\C(=N/C=C(C)C)c1cc(C(N)=O)c(-c2cc(Cl)ccc2C)[nH]1
• InChI: 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+
• InChIKey: FKJYOOGVUFOTNM-UPUCFVTBSA-N
• XLogP: 5.03
• TPSA: 71.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	355.87
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

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).