(E)-2-cyano-N-cyclohexyl-3-[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

C29H32N4O2 — CID 6073696

About (E)-2-cyano-N-cyclohexyl-3-[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

(E)-2-cyano-N-cyclohexyl-3-[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 6073696) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is (E)-2-cyano-N-cyclohexyl-3-[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-cyclohexyl-3-[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
• PubChem CID: 6073696
• Molecular Formula: C29H32N4O2
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.25
• IUPAC Name: (E)-2-cyano-N-cyclohexyl-3-[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NC2CCCCC2)c(C)c1
• InChI: InChI=1S/C29H32N4O2/c1-3-16-35-26-14-15-27(21(2)17-26)28-23(20-33(32-28)25-12-8-5-9-13-25)18-22(19-30)29(34)31-24-10-6-4-7-11-24/h5,8-9,12-15,17-18,20,24H,3-4,6-7,10-11,16H2,1-2H3,(H,31,34)/b22-18+
• InChIKey: AQVVAYNHFVSPHX-RELWKKBWSA-N
• XLogP: 5.99
• TPSA: 79.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (E)-2-cyano-N-cyclohexyl-3-[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-cyclohexyl-3-[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 6073696) is (E)-2-cyano-N-cyclohexyl-3-[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-N-cyclohexyl-3-[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?

The canonical SMILES for (E)-2-cyano-N-cyclohexyl-3-[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NC2CCCCC2)c(C)c1.

What is the InChIKey of (E)-2-cyano-N-cyclohexyl-3-[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?

The InChIKey is AQVVAYNHFVSPHX-RELWKKBWSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-3-16-35-26-14-15-27(21(2)17-26)28-23(20-33(32-28)25-12-8-5-9-13-25)18-22(19-30)29(34)31-24-10-6-4-7-11-24/h5,8-9,12-15,17-18,20,24H,3-4,6-7,10-11,16H2,1-2H3,(H,31,34)/b22-18+.

What are the key properties of (E)-2-cyano-N-cyclohexyl-3-[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?

(E)-2-cyano-N-cyclohexyl-3-[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 468.60 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-cyclohexyl-3-[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 6073696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).