(Z)-2-cyano-N-(3-methoxypropyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide

C29H33N5O4S — CID 18818272

About (Z)-2-cyano-N-(3-methoxypropyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide

(Z)-2-cyano-N-(3-methoxypropyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 18818272) has the molecular formula C29H33N5O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3-methoxypropyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-N-(3-methoxypropyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
• PubChem CID: 18818272
• Molecular Formula: C29H33N5O4S
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.23
• IUPAC Name: (Z)-2-cyano-N-(3-methoxypropyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
• SMILES: COCCCNC(=O)/C(C#N)=C\c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCC(C)C2)c1
• InChI: InChI=1S/C29H33N5O4S/c1-22-9-7-15-33(20-22)39(36,37)27-13-6-10-23(18-27)28-25(21-34(32-28)26-11-4-3-5-12-26)17-24(19-30)29(35)31-14-8-16-38-2/h3-6,10-13,17-18,21-22H,7-9,14-16,20H2,1-2H3,(H,31,35)/b24-17-
• InChIKey: IZXGPAJJPXTHEE-ULJHMMPZSA-N
• XLogP: 4.02
• TPSA: 117.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	4.02
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 (Z)-2-cyano-N-(3-methoxypropyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-N-(3-methoxypropyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide (CID 18818272) is (Z)-2-cyano-N-(3-methoxypropyl)-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-(3-methoxypropyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-N-(3-methoxypropyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide is COCCCNC(=O)/C(C#N)=C\c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCC(C)C2)c1.

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

The InChIKey is IZXGPAJJPXTHEE-ULJHMMPZSA-N. The full InChI is InChI=1S/C29H33N5O4S/c1-22-9-7-15-33(20-22)39(36,37)27-13-6-10-23(18-27)28-25(21-34(32-28)26-11-4-3-5-12-26)17-24(19-30)29(35)31-14-8-16-38-2/h3-6,10-13,17-18,21-22H,7-9,14-16,20H2,1-2H3,(H,31,35)/b24-17-.

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

(Z)-2-cyano-N-(3-methoxypropyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 547.68 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-N-(3-methoxypropyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 18818272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).