3-(furan-2-yl)-N-[5-methyl-2-[1-[(3-phenoxyphenyl)methyl]benzimidazol-2-yl]pyrazol-3-yl]prop-2-enamide

C31H25N5O3 — CID 5214400

About 3-(furan-2-yl)-N-[5-methyl-2-[1-[(3-phenoxyphenyl)methyl]benzimidazol-2-yl]pyrazol-3-yl]prop-2-enamide

3-(furan-2-yl)-N-[5-methyl-2-[1-[(3-phenoxyphenyl)methyl]benzimidazol-2-yl]pyrazol-3-yl]prop-2-enamide (PubChem CID 5214400) has the molecular formula C31H25N5O3 and a molecular weight of 515.57 g/mol. Its IUPAC name is 3-(furan-2-yl)-N-[5-methyl-2-[1-[(3-phenoxyphenyl)methyl]benzimidazol-2-yl]pyrazol-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(furan-2-yl)-N-[5-methyl-2-[1-[(3-phenoxyphenyl)methyl]benzimidazol-2-yl]pyrazol-3-yl]prop-2-enamide
• PubChem CID: 5214400
• Molecular Formula: C31H25N5O3
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.20
• IUPAC Name: 3-(furan-2-yl)-N-[5-methyl-2-[1-[(3-phenoxyphenyl)methyl]benzimidazol-2-yl]pyrazol-3-yl]prop-2-enamide
• SMILES: Cc1cc(NC(=O)C=Cc2ccco2)n(-c2nc3ccccc3n2Cc2cccc(Oc3ccccc3)c2)n1
• InChI: InChI=1S/C31H25N5O3/c1-22-19-29(33-30(37)17-16-24-13-8-18-38-24)36(34-22)31-32-27-14-5-6-15-28(27)35(31)21-23-9-7-12-26(20-23)39-25-10-3-2-4-11-25/h2-20H,21H2,1H3,(H,33,37)
• InChIKey: ZOKGGAQHRKZRHI-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 87.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-N-[5-methyl-2-[1-[(3-phenoxyphenyl)methyl]benzimidazol-2-yl]pyrazol-3-yl]prop-2-enamide?

The IUPAC name of 3-(furan-2-yl)-N-[5-methyl-2-[1-[(3-phenoxyphenyl)methyl]benzimidazol-2-yl]pyrazol-3-yl]prop-2-enamide (CID 5214400) is 3-(furan-2-yl)-N-[5-methyl-2-[1-[(3-phenoxyphenyl)methyl]benzimidazol-2-yl]pyrazol-3-yl]prop-2-enamide.

What is the SMILES notation for 3-(furan-2-yl)-N-[5-methyl-2-[1-[(3-phenoxyphenyl)methyl]benzimidazol-2-yl]pyrazol-3-yl]prop-2-enamide?

The canonical SMILES for 3-(furan-2-yl)-N-[5-methyl-2-[1-[(3-phenoxyphenyl)methyl]benzimidazol-2-yl]pyrazol-3-yl]prop-2-enamide is Cc1cc(NC(=O)C=Cc2ccco2)n(-c2nc3ccccc3n2Cc2cccc(Oc3ccccc3)c2)n1.

What is the InChIKey of 3-(furan-2-yl)-N-[5-methyl-2-[1-[(3-phenoxyphenyl)methyl]benzimidazol-2-yl]pyrazol-3-yl]prop-2-enamide?

The InChIKey is ZOKGGAQHRKZRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O3/c1-22-19-29(33-30(37)17-16-24-13-8-18-38-24)36(34-22)31-32-27-14-5-6-15-28(27)35(31)21-23-9-7-12-26(20-23)39-25-10-3-2-4-11-25/h2-20H,21H2,1H3,(H,33,37).

What are the key properties of 3-(furan-2-yl)-N-[5-methyl-2-[1-[(3-phenoxyphenyl)methyl]benzimidazol-2-yl]pyrazol-3-yl]prop-2-enamide?

3-(furan-2-yl)-N-[5-methyl-2-[1-[(3-phenoxyphenyl)methyl]benzimidazol-2-yl]pyrazol-3-yl]prop-2-enamide has a molecular weight of 515.57 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(furan-2-yl)-N-[5-methyl-2-[1-[(3-phenoxyphenyl)methyl]benzimidazol-2-yl]pyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 5214400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).