ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(2-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylate

C32H39N3O3 — CID 69363419

About ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(2-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylate

ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(2-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylate (PubChem CID 69363419) has the molecular formula C32H39N3O3 and a molecular weight of 513.68 g/mol. Its IUPAC name is ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(2-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(2-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylate
• PubChem CID: 69363419
• Molecular Formula: C32H39N3O3
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.30
• IUPAC Name: ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(2-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cn(-c2ccc(C=C(C)c3ccccc3)cc2)nc1N(C(=O)C1CCC(C)CC1)C(C)C
• InChI: InChI=1S/C32H39N3O3/c1-6-38-32(37)29-21-34(28-18-14-25(15-19-28)20-24(5)26-10-8-7-9-11-26)33-30(29)35(22(2)3)31(36)27-16-12-23(4)13-17-27/h7-11,14-15,18-23,27H,6,12-13,16-17H2,1-5H3
• InChIKey: JHPVPCKWEWHBEI-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(2-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylate?

The IUPAC name of ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(2-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylate (CID 69363419) is ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(2-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(2-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylate?

The canonical SMILES for ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(2-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(C=C(C)c3ccccc3)cc2)nc1N(C(=O)C1CCC(C)CC1)C(C)C.

What is the InChIKey of ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(2-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylate?

The InChIKey is JHPVPCKWEWHBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O3/c1-6-38-32(37)29-21-34(28-18-14-25(15-19-28)20-24(5)26-10-8-7-9-11-26)33-30(29)35(22(2)3)31(36)27-16-12-23(4)13-17-27/h7-11,14-15,18-23,27H,6,12-13,16-17H2,1-5H3.

What are the key properties of ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(2-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylate?

ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(2-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylate has a molecular weight of 513.68 g/mol, XLogP of 7.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(2-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 69363419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).