(Z)-2-cyano-N-(furan-2-ylmethyl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide

C27H24N4O3 — CID 2139820

About (Z)-2-cyano-N-(furan-2-ylmethyl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide

(Z)-2-cyano-N-(furan-2-ylmethyl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide (PubChem CID 2139820) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is (Z)-2-cyano-N-(furan-2-ylmethyl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-N-(furan-2-ylmethyl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide
• PubChem CID: 2139820
• Molecular Formula: C27H24N4O3
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.18
• IUPAC Name: (Z)-2-cyano-N-(furan-2-ylmethyl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NCc2ccco2)cc1
• InChI: InChI=1S/C27H24N4O3/c1-2-14-33-24-12-10-20(11-13-24)26-22(19-31(30-26)23-7-4-3-5-8-23)16-21(17-28)27(32)29-18-25-9-6-15-34-25/h3-13,15-16,19H,2,14,18H2,1H3,(H,29,32)/b21-16-
• InChIKey: NEGIFDBQOKPUTA-PGMHBOJBSA-N
• XLogP: 5.14
• TPSA: 93.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	5.14
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-(furan-2-ylmethyl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-N-(furan-2-ylmethyl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide (CID 2139820) is (Z)-2-cyano-N-(furan-2-ylmethyl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-N-(furan-2-ylmethyl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide is CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NCc2ccco2)cc1.

What is the InChIKey of (Z)-2-cyano-N-(furan-2-ylmethyl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide?

The InChIKey is NEGIFDBQOKPUTA-PGMHBOJBSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-2-14-33-24-12-10-20(11-13-24)26-22(19-31(30-26)23-7-4-3-5-8-23)16-21(17-28)27(32)29-18-25-9-6-15-34-25/h3-13,15-16,19H,2,14,18H2,1H3,(H,29,32)/b21-16-.

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

(Z)-2-cyano-N-(furan-2-ylmethyl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide has a molecular weight of 452.51 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-N-(furan-2-ylmethyl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 2139820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).