(Z)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide

C36H35N7O4S — CID 18806760

About (Z)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide

(Z)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 18806760) has the molecular formula C36H35N7O4S and a molecular weight of 661.79 g/mol. Its IUPAC name is (Z)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
• PubChem CID: 18806760
• Molecular Formula: C36H35N7O4S
• Molecular Weight: 661.79 g/mol
• Exact Mass: 661.25
• IUPAC Name: (Z)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
• SMILES: Cc1c(NC(=O)/C(C#N)=C\c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCCC(C)C3)c2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C36H35N7O4S/c1-25-12-11-19-41(23-25)48(46,47)32-18-10-13-27(21-32)34-29(24-42(39-34)30-14-6-4-7-15-30)20-28(22-37)35(44)38-33-26(2)40(3)43(36(33)45)31-16-8-5-9-17-31/h4-10,13-18,20-21,24-25H,11-12,19,23H2,1-3H3,(H,38,44)/b28-20-
• InChIKey: CGEPOLLNMPMUIA-RRAHZORUSA-N
• XLogP: 5.30
• TPSA: 135.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.79
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide (CID 18806760) is (Z)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide is Cc1c(NC(=O)/C(C#N)=C\c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCCC(C)C3)c2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of (Z)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide?

The InChIKey is CGEPOLLNMPMUIA-RRAHZORUSA-N. The full InChI is InChI=1S/C36H35N7O4S/c1-25-12-11-19-41(23-25)48(46,47)32-18-10-13-27(21-32)34-29(24-42(39-34)30-14-6-4-7-15-30)20-28(22-37)35(44)38-33-26(2)40(3)43(36(33)45)31-16-8-5-9-17-31/h4-10,13-18,20-21,24-25H,11-12,19,23H2,1-3H3,(H,38,44)/b28-20-.

What are the key properties of (Z)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide?

(Z)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 661.79 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 18806760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).