2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide

C32H28N6O2 — CID 3693505

About 2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide

2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide (PubChem CID 3693505) has the molecular formula C32H28N6O2 and a molecular weight of 528.62 g/mol. Its IUPAC name is 2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide
• PubChem CID: 3693505
• Molecular Formula: C32H28N6O2
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.23
• IUPAC Name: 2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide
• SMILES: N#CC(=Cc1cn(-c2ccccc2)nc1-c1cccc(OCc2ccccc2)c1)C(=O)NCCCn1ccnc1
• InChI: InChI=1S/C32H28N6O2/c33-21-27(32(39)35-15-8-17-37-18-16-34-24-37)19-28-22-38(29-12-5-2-6-13-29)36-31(28)26-11-7-14-30(20-26)40-23-25-9-3-1-4-10-25/h1-7,9-14,16,18-20,22,24H,8,15,17,23H2,(H,35,39)
• InChIKey: GEMXUXXEQCLENO-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 97.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide?

The IUPAC name of 2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide (CID 3693505) is 2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide.

What is the SMILES notation for 2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide?

The canonical SMILES for 2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide is N#CC(=Cc1cn(-c2ccccc2)nc1-c1cccc(OCc2ccccc2)c1)C(=O)NCCCn1ccnc1.

What is the InChIKey of 2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide?

The InChIKey is GEMXUXXEQCLENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6O2/c33-21-27(32(39)35-15-8-17-37-18-16-34-24-37)19-28-22-38(29-12-5-2-6-13-29)36-31(28)26-11-7-14-30(20-26)40-23-25-9-3-1-4-10-25/h1-7,9-14,16,18-20,22,24H,8,15,17,23H2,(H,35,39).

What are the key properties of 2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide?

2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide has a molecular weight of 528.62 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 3693505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).