(Z)-N-(2-chlorophenyl)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

C27H21ClN4O3 — CID 2424458

About (Z)-N-(2-chlorophenyl)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

(Z)-N-(2-chlorophenyl)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 2424458) has the molecular formula C27H21ClN4O3 and a molecular weight of 484.94 g/mol. Its IUPAC name is (Z)-N-(2-chlorophenyl)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(2-chlorophenyl)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
• PubChem CID: 2424458
• Molecular Formula: C27H21ClN4O3
• Molecular Weight: 484.94 g/mol
• Exact Mass: 484.13
• IUPAC Name: (Z)-N-(2-chlorophenyl)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)Nc2ccccc2Cl)cc1OC
• InChI: InChI=1S/C27H21ClN4O3/c1-34-24-13-12-18(15-25(24)35-2)26-20(17-32(31-26)21-8-4-3-5-9-21)14-19(16-29)27(33)30-23-11-7-6-10-22(23)28/h3-15,17H,1-2H3,(H,30,33)/b19-14-
• InChIKey: AEPKXLUSSRZQKS-RGEXLXHISA-N
• XLogP: 5.76
• TPSA: 89.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.94
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 (Z)-N-(2-chlorophenyl)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?

The IUPAC name of (Z)-N-(2-chlorophenyl)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 2424458) is (Z)-N-(2-chlorophenyl)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

What is the SMILES notation for (Z)-N-(2-chlorophenyl)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?

The canonical SMILES for (Z)-N-(2-chlorophenyl)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)Nc2ccccc2Cl)cc1OC.

What is the InChIKey of (Z)-N-(2-chlorophenyl)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?

The InChIKey is AEPKXLUSSRZQKS-RGEXLXHISA-N. The full InChI is InChI=1S/C27H21ClN4O3/c1-34-24-13-12-18(15-25(24)35-2)26-20(17-32(31-26)21-8-4-3-5-9-21)14-19(16-29)27(33)30-23-11-7-6-10-22(23)28/h3-15,17H,1-2H3,(H,30,33)/b19-14-.

What are the key properties of (Z)-N-(2-chlorophenyl)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?

(Z)-N-(2-chlorophenyl)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 484.94 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(2-chlorophenyl)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 2424458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).