(Z)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide

C29H32N4O3 — CID 6043631

About (Z)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide

(Z)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 6043631) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is (Z)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
• PubChem CID: 6043631
• Molecular Formula: C29H32N4O3
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.25
• IUPAC Name: (Z)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
• SMILES: CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NCC2CCCO2)c(C)c1
• InChI: InChI=1S/C29H32N4O3/c1-3-4-14-35-25-12-13-27(21(2)16-25)28-23(20-33(32-28)24-9-6-5-7-10-24)17-22(18-30)29(34)31-19-26-11-8-15-36-26/h5-7,9-10,12-13,16-17,20,26H,3-4,8,11,14-15,19H2,1-2H3,(H,31,34)/b22-17-
• InChIKey: ZKCNNZABIFVMRI-XLNRJJMWSA-N
• XLogP: 5.23
• TPSA: 89.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?

The IUPAC name of (Z)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 6043631) is (Z)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide.

What is the SMILES notation for (Z)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?

The canonical SMILES for (Z)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide is CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NCC2CCCO2)c(C)c1.

What is the InChIKey of (Z)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?

The InChIKey is ZKCNNZABIFVMRI-XLNRJJMWSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-3-4-14-35-25-12-13-27(21(2)16-25)28-23(20-33(32-28)24-9-6-5-7-10-24)17-22(18-30)29(34)31-19-26-11-8-15-36-26/h5-7,9-10,12-13,16-17,20,26H,3-4,8,11,14-15,19H2,1-2H3,(H,31,34)/b22-17-.

What are the key properties of (Z)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?

(Z)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 484.60 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 6043631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).