N-[3-(1,1-difluoroethyl)phenyl]-1-[3-[(1Z,3Z,5E)-9-hydroxy-5-bicyclo[8.2.0]dodeca-1,3,5-trienyl]-4-methoxyphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide

C32H33F2N3O4 — CID 155721653

About N-[3-(1,1-difluoroethyl)phenyl]-1-[3-[(1Z,3Z,5E)-9-hydroxy-5-bicyclo[8.2.0]dodeca-1,3,5-trienyl]-4-methoxyphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide

N-[3-(1,1-difluoroethyl)phenyl]-1-[3-[(1Z,3Z,5E)-9-hydroxy-5-bicyclo[8.2.0]dodeca-1,3,5-trienyl]-4-methoxyphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (PubChem CID 155721653) has the molecular formula C32H33F2N3O4 and a molecular weight of 561.63 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-1-[3-[(1Z,3Z,5E)-9-hydroxy-5-bicyclo[8.2.0]dodeca-1,3,5-trienyl]-4-methoxyphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(1,1-difluoroethyl)phenyl]-1-[3-[(1Z,3Z,5E)-9-hydroxy-5-bicyclo[8.2.0]dodeca-1,3,5-trienyl]-4-methoxyphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
• PubChem CID: 155721653
• Molecular Formula: C32H33F2N3O4
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.24
• IUPAC Name: N-[3-(1,1-difluoroethyl)phenyl]-1-[3-[(1Z,3Z,5E)-9-hydroxy-5-bicyclo[8.2.0]dodeca-1,3,5-trienyl]-4-methoxyphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
• SMILES: COc1ccc(N2N=C(C)C(C(=O)Nc3cccc(C(C)(F)F)c3)C2=O)cc1C1=C/CCC(O)C2CC/C2=C/C=C\1
• InChI: InChI=1S/C32H33F2N3O4/c1-19-29(30(39)35-23-11-6-10-22(17-23)32(2,33)34)31(40)37(36-19)24-14-16-28(41-3)26(18-24)20-7-4-8-21-13-15-25(21)27(38)12-5-9-20/h4,6-11,14,16-18,25,27,29,38H,5,12-13,15H2,1-3H3,(H,35,39)/b7-4-,20-9+,21-8-
• InChIKey: IJKIRINLPWDFTF-OCKLWQLWSA-N
• XLogP: 6.22
• TPSA: 91.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.63
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-[3-[(1Z,3Z,5E)-9-hydroxy-5-bicyclo[8.2.0]dodeca-1,3,5-trienyl]-4-methoxyphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?

The IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-[3-[(1Z,3Z,5E)-9-hydroxy-5-bicyclo[8.2.0]dodeca-1,3,5-trienyl]-4-methoxyphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (CID 155721653) is N-[3-(1,1-difluoroethyl)phenyl]-1-[3-[(1Z,3Z,5E)-9-hydroxy-5-bicyclo[8.2.0]dodeca-1,3,5-trienyl]-4-methoxyphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.

What is the SMILES notation for N-[3-(1,1-difluoroethyl)phenyl]-1-[3-[(1Z,3Z,5E)-9-hydroxy-5-bicyclo[8.2.0]dodeca-1,3,5-trienyl]-4-methoxyphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?

The canonical SMILES for N-[3-(1,1-difluoroethyl)phenyl]-1-[3-[(1Z,3Z,5E)-9-hydroxy-5-bicyclo[8.2.0]dodeca-1,3,5-trienyl]-4-methoxyphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is COc1ccc(N2N=C(C)C(C(=O)Nc3cccc(C(C)(F)F)c3)C2=O)cc1C1=C/CCC(O)C2CC/C2=C/C=C\1.

What is the InChIKey of N-[3-(1,1-difluoroethyl)phenyl]-1-[3-[(1Z,3Z,5E)-9-hydroxy-5-bicyclo[8.2.0]dodeca-1,3,5-trienyl]-4-methoxyphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?

The InChIKey is IJKIRINLPWDFTF-OCKLWQLWSA-N. The full InChI is InChI=1S/C32H33F2N3O4/c1-19-29(30(39)35-23-11-6-10-22(17-23)32(2,33)34)31(40)37(36-19)24-14-16-28(41-3)26(18-24)20-7-4-8-21-13-15-25(21)27(38)12-5-9-20/h4,6-11,14,16-18,25,27,29,38H,5,12-13,15H2,1-3H3,(H,35,39)/b7-4-,20-9+,21-8-.

What are the key properties of N-[3-(1,1-difluoroethyl)phenyl]-1-[3-[(1Z,3Z,5E)-9-hydroxy-5-bicyclo[8.2.0]dodeca-1,3,5-trienyl]-4-methoxyphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?

N-[3-(1,1-difluoroethyl)phenyl]-1-[3-[(1Z,3Z,5E)-9-hydroxy-5-bicyclo[8.2.0]dodeca-1,3,5-trienyl]-4-methoxyphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide has a molecular weight of 561.63 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,1-difluoroethyl)phenyl]-1-[3-[(1Z,3Z,5E)-9-hydroxy-5-bicyclo[8.2.0]dodeca-1,3,5-trienyl]-4-methoxyphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 155721653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).