3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide

C28H27ClN6O2 — CID 4700507

About 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide

3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide (PubChem CID 4700507) has the molecular formula C28H27ClN6O2 and a molecular weight of 515.02 g/mol. Its IUPAC name is 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide
• PubChem CID: 4700507
• Molecular Formula: C28H27ClN6O2
• Molecular Weight: 515.02 g/mol
• Exact Mass: 514.19
• IUPAC Name: 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)C(=O)NCCCn2ccnc2)cc1Cl
• InChI: InChI=1S/C28H27ClN6O2/c1-2-15-37-26-10-9-21(17-25(26)29)27-23(19-35(33-27)24-7-4-3-5-8-24)16-22(18-30)28(36)32-11-6-13-34-14-12-31-20-34/h3-5,7-10,12,14,16-17,19-20H,2,6,11,13,15H2,1H3,(H,32,36)
• InChIKey: OPIXUIMODHGZHA-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 97.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.02
LogP ≤ 5	5.29
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 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide?

The IUPAC name of 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide (CID 4700507) is 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide.

What is the SMILES notation for 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide?

The canonical SMILES for 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide is CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)C(=O)NCCCn2ccnc2)cc1Cl.

What is the InChIKey of 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide?

The InChIKey is OPIXUIMODHGZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O2/c1-2-15-37-26-10-9-21(17-25(26)29)27-23(19-35(33-27)24-7-4-3-5-8-24)16-22(18-30)28(36)32-11-6-13-34-14-12-31-20-34/h3-5,7-10,12,14,16-17,19-20H,2,6,11,13,15H2,1H3,(H,32,36).

What are the key properties of 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide?

3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide has a molecular weight of 515.02 g/mol, XLogP of 5.29, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide is sourced from PubChem (CID 4700507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).