(Z)-2-cyano-N-cyclohexyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide

C29H31N5O3S — CID 18806551

About (Z)-2-cyano-N-cyclohexyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide

(Z)-2-cyano-N-cyclohexyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide (PubChem CID 18806551) has the molecular formula C29H31N5O3S and a molecular weight of 529.67 g/mol. Its IUPAC name is (Z)-2-cyano-N-cyclohexyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-N-cyclohexyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide
• PubChem CID: 18806551
• Molecular Formula: C29H31N5O3S
• Molecular Weight: 529.67 g/mol
• Exact Mass: 529.21
• IUPAC Name: (Z)-2-cyano-N-cyclohexyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide
• SMILES: N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C29H31N5O3S/c30-20-23(29(35)31-25-11-3-1-4-12-25)18-24-21-34(26-13-5-2-6-14-26)32-28(24)22-10-9-15-27(19-22)38(36,37)33-16-7-8-17-33/h2,5-6,9-10,13-15,18-19,21,25H,1,3-4,7-8,11-12,16-17H2,(H,31,35)/b23-18-
• InChIKey: CQCBRMZTWAXJIT-NKFKGCMQSA-N
• XLogP: 4.68
• TPSA: 108.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.67
LogP ≤ 5	4.68
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)-2-cyano-N-cyclohexyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-N-cyclohexyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide (CID 18806551) is (Z)-2-cyano-N-cyclohexyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-N-cyclohexyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-N-cyclohexyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide is N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)NC1CCCCC1.

What is the InChIKey of (Z)-2-cyano-N-cyclohexyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide?

The InChIKey is CQCBRMZTWAXJIT-NKFKGCMQSA-N. The full InChI is InChI=1S/C29H31N5O3S/c30-20-23(29(35)31-25-11-3-1-4-12-25)18-24-21-34(26-13-5-2-6-14-26)32-28(24)22-10-9-15-27(19-22)38(36,37)33-16-7-8-17-33/h2,5-6,9-10,13-15,18-19,21,25H,1,3-4,7-8,11-12,16-17H2,(H,31,35)/b23-18-.

What are the key properties of (Z)-2-cyano-N-cyclohexyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide?

(Z)-2-cyano-N-cyclohexyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide has a molecular weight of 529.67 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-N-cyclohexyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 18806551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).