(E)-N-[2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C30H28ClN5O4 — CID 6151720

About (E)-N-[2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 6151720) has the molecular formula C30H28ClN5O4 and a molecular weight of 558.04 g/mol. Its IUPAC name is (E)-N-[2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
• PubChem CID: 6151720
• Molecular Formula: C30H28ClN5O4
• Molecular Weight: 558.04 g/mol
• Exact Mass: 557.18
• IUPAC Name: (E)-N-[2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
• SMILES: COc1cc(/C=C/C(=O)Nc2cc(C)nn2-c2nc3ccccc3n2Cc2ccccc2Cl)cc(OC)c1OC
• InChI: InChI=1S/C30H28ClN5O4/c1-19-15-27(33-28(37)14-13-20-16-25(38-2)29(40-4)26(17-20)39-3)36(34-19)30-32-23-11-7-8-12-24(23)35(30)18-21-9-5-6-10-22(21)31/h5-17H,18H2,1-4H3,(H,33,37)/b14-13+
• InChIKey: IRRSYZSXLRGDAK-BUHFOSPRSA-N
• XLogP: 5.91
• TPSA: 92.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.04
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 6151720) is (E)-N-[2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2cc(C)nn2-c2nc3ccccc3n2Cc2ccccc2Cl)cc(OC)c1OC.

What is the InChIKey of (E)-N-[2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

The InChIKey is IRRSYZSXLRGDAK-BUHFOSPRSA-N. The full InChI is InChI=1S/C30H28ClN5O4/c1-19-15-27(33-28(37)14-13-20-16-25(38-2)29(40-4)26(17-20)39-3)36(34-19)30-32-23-11-7-8-12-24(23)35(30)18-21-9-5-6-10-22(21)31/h5-17H,18H2,1-4H3,(H,33,37)/b14-13+.

What are the key properties of (E)-N-[2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

(E)-N-[2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 558.04 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6151720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).