(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide

C25H22N6O — CID 34055635

About (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide

(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide (PubChem CID 34055635) has the molecular formula C25H22N6O and a molecular weight of 422.49 g/mol. Its IUPAC name is (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide
• PubChem CID: 34055635
• Molecular Formula: C25H22N6O
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.19
• IUPAC Name: (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide
• SMILES: N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)NCCCn1ccnc1
• InChI: InChI=1S/C25H22N6O/c26-17-21(25(32)28-12-7-14-30-15-13-27-19-30)16-22-18-31(23-10-5-2-6-11-23)29-24(22)20-8-3-1-4-9-20/h1-6,8-11,13,15-16,18-19H,7,12,14H2,(H,28,32)/b21-16+
• InChIKey: MICKTAIVMILJKM-LTGZKZEYSA-N
• XLogP: 3.85
• TPSA: 88.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide (CID 34055635) is (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide is N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)NCCCn1ccnc1.

What is the InChIKey of (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide?

The InChIKey is MICKTAIVMILJKM-LTGZKZEYSA-N. The full InChI is InChI=1S/C25H22N6O/c26-17-21(25(32)28-12-7-14-30-15-13-27-19-30)16-22-18-31(23-10-5-2-6-11-23)29-24(22)20-8-3-1-4-9-20/h1-6,8-11,13,15-16,18-19H,7,12,14H2,(H,28,32)/b21-16+.

What are the key properties of (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide?

(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide has a molecular weight of 422.49 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide is sourced from PubChem (CID 34055635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).