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

C33H33N5O4S — CID 4701210

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

2-cyano-N-(4-ethoxyphenyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 4701210) has the molecular formula C33H33N5O4S and a molecular weight of 595.73 g/mol. Its IUPAC name is 2-cyano-N-(4-ethoxyphenyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-(4-ethoxyphenyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
• PubChem CID: 4701210
• Molecular Formula: C33H33N5O4S
• Molecular Weight: 595.73 g/mol
• Exact Mass: 595.23
• IUPAC Name: 2-cyano-N-(4-ethoxyphenyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
• SMILES: CCOc1ccc(NC(=O)C(C#N)=Cc2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCCC(C)C3)c2)cc1
• InChI: InChI=1S/C33H33N5O4S/c1-3-42-30-16-14-28(15-17-30)35-33(39)26(21-34)19-27-23-38(29-11-5-4-6-12-29)36-32(27)25-10-7-13-31(20-25)43(40,41)37-18-8-9-24(2)22-37/h4-7,10-17,19-20,23-24H,3,8-9,18,22H2,1-2H3,(H,35,39)
• InChIKey: QCAXRIFYIQJPJA-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 117.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.73
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-cyano-N-(4-ethoxyphenyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide (CID 4701210) is 2-cyano-N-(4-ethoxyphenyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide.

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

The canonical SMILES for 2-cyano-N-(4-ethoxyphenyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide is CCOc1ccc(NC(=O)C(C#N)=Cc2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCCC(C)C3)c2)cc1.

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

The InChIKey is QCAXRIFYIQJPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O4S/c1-3-42-30-16-14-28(15-17-30)35-33(39)26(21-34)19-27-23-38(29-11-5-4-6-12-29)36-32(27)25-10-7-13-31(20-25)43(40,41)37-18-8-9-24(2)22-37/h4-7,10-17,19-20,23-24H,3,8-9,18,22H2,1-2H3,(H,35,39).

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

2-cyano-N-(4-ethoxyphenyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 595.73 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(4-ethoxyphenyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 4701210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).