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

C30H29N5O4S — CID 4872744

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

2-cyano-N-(furan-2-ylmethyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 4872744) has the molecular formula C30H29N5O4S and a molecular weight of 555.66 g/mol. Its IUPAC name is 2-cyano-N-(furan-2-ylmethyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-(furan-2-ylmethyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
• PubChem CID: 4872744
• Molecular Formula: C30H29N5O4S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.19
• IUPAC Name: 2-cyano-N-(furan-2-ylmethyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
• SMILES: CC1CCCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C(C#N)C(=O)NCc3ccco3)c2)C1
• InChI: InChI=1S/C30H29N5O4S/c1-22-8-6-14-34(20-22)40(37,38)28-13-5-9-23(17-28)29-25(21-35(33-29)26-10-3-2-4-11-26)16-24(18-31)30(36)32-19-27-12-7-15-39-27/h2-5,7,9-13,15-17,21-22H,6,8,14,19-20H2,1H3,(H,32,36)
• InChIKey: QHENPLLPMMUGOB-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 121.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	4.78
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-(furan-2-ylmethyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide?

The IUPAC name of 2-cyano-N-(furan-2-ylmethyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide (CID 4872744) is 2-cyano-N-(furan-2-ylmethyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide.

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

The canonical SMILES for 2-cyano-N-(furan-2-ylmethyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide is CC1CCCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C(C#N)C(=O)NCc3ccco3)c2)C1.

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

The InChIKey is QHENPLLPMMUGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4S/c1-22-8-6-14-34(20-22)40(37,38)28-13-5-9-23(17-28)29-25(21-35(33-29)26-10-3-2-4-11-26)16-24(18-31)30(36)32-19-27-12-7-15-39-27/h2-5,7,9-13,15-17,21-22H,6,8,14,19-20H2,1H3,(H,32,36).

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

2-cyano-N-(furan-2-ylmethyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 555.66 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(furan-2-ylmethyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 4872744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).