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

C27H21ClN4O — CID 17384833

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

(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(4-methylphenyl)methyl]prop-2-enamide (PubChem CID 17384833) has the molecular formula C27H21ClN4O and a molecular weight of 452.95 g/mol. Its IUPAC name is (Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(4-methylphenyl)methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(4-methylphenyl)methyl]prop-2-enamide
• PubChem CID: 17384833
• Molecular Formula: C27H21ClN4O
• Molecular Weight: 452.95 g/mol
• Exact Mass: 452.14
• IUPAC Name: (Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(4-methylphenyl)methyl]prop-2-enamide
• SMILES: Cc1ccc(CNC(=O)/C(C#N)=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C27H21ClN4O/c1-19-7-9-20(10-8-19)17-30-27(33)22(16-29)15-23-18-32(25-5-3-2-4-6-25)31-26(23)21-11-13-24(28)14-12-21/h2-15,18H,17H2,1H3,(H,30,33)/b22-15-
• InChIKey: APDQNEMEMLLNOM-JCMHNJIXSA-N
• XLogP: 5.72
• TPSA: 70.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.95
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(4-methylphenyl)methyl]prop-2-enamide?

The IUPAC name of (Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(4-methylphenyl)methyl]prop-2-enamide (CID 17384833) is (Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(4-methylphenyl)methyl]prop-2-enamide.

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

The canonical SMILES for (Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(4-methylphenyl)methyl]prop-2-enamide is Cc1ccc(CNC(=O)/C(C#N)=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1.

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

The InChIKey is APDQNEMEMLLNOM-JCMHNJIXSA-N. The full InChI is InChI=1S/C27H21ClN4O/c1-19-7-9-20(10-8-19)17-30-27(33)22(16-29)15-23-18-32(25-5-3-2-4-6-25)31-26(23)21-11-13-24(28)14-12-21/h2-15,18H,17H2,1H3,(H,30,33)/b22-15-.

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

(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(4-methylphenyl)methyl]prop-2-enamide has a molecular weight of 452.95 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(4-methylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 17384833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).