1-(2,4-difluorophenyl)-8-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylidenepent-4-en-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethane

C31H36F3N3O2 — CID 143431316

About 1-(2,4-difluorophenyl)-8-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylidenepent-4-en-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethane

1-(2,4-difluorophenyl)-8-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylidenepent-4-en-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethane (PubChem CID 143431316) has the molecular formula C31H36F3N3O2 and a molecular weight of 539.64 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-8-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylidenepent-4-en-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethane.

Molecular Properties

• Compound Name: 1-(2,4-difluorophenyl)-8-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylidenepent-4-en-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethane
• PubChem CID: 143431316
• Molecular Formula: C31H36F3N3O2
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.28
• IUPAC Name: 1-(2,4-difluorophenyl)-8-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylidenepent-4-en-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethane
• SMILES: C=CC(=C)[C@@H](CO)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1CCCCC2CC1=CCC=CC(F)=C1.CC
• InChI: InChI=1S/C29H30F3N3O2.C2H6/c1-3-18(2)25(17-36)33-29(37)27-23-11-7-5-9-20(14-19-8-4-6-10-21(30)15-19)28(23)35(34-27)26-13-12-22(31)16-24(26)32;1-2/h3,6,8,10,12-13,15-16,20,25,36H,1-2,4-5,7,9,11,14,17H2,(H,33,37);1-2H3/t20?,25-;/m1./s1
• InChIKey: CRTHGZMQQTYORI-RNJMRQNMSA-N
• XLogP: 6.95
• TPSA: 67.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-8-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylidenepent-4-en-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethane?

The IUPAC name of 1-(2,4-difluorophenyl)-8-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylidenepent-4-en-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethane (CID 143431316) is 1-(2,4-difluorophenyl)-8-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylidenepent-4-en-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethane.

What is the SMILES notation for 1-(2,4-difluorophenyl)-8-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylidenepent-4-en-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethane?

The canonical SMILES for 1-(2,4-difluorophenyl)-8-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylidenepent-4-en-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethane is C=CC(=C)[C@@H](CO)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1CCCCC2CC1=CCC=CC(F)=C1.CC.

What is the InChIKey of 1-(2,4-difluorophenyl)-8-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylidenepent-4-en-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethane?

The InChIKey is CRTHGZMQQTYORI-RNJMRQNMSA-N. The full InChI is InChI=1S/C29H30F3N3O2.C2H6/c1-3-18(2)25(17-36)33-29(37)27-23-11-7-5-9-20(14-19-8-4-6-10-21(30)15-19)28(23)35(34-27)26-13-12-22(31)16-24(26)32;1-2/h3,6,8,10,12-13,15-16,20,25,36H,1-2,4-5,7,9,11,14,17H2,(H,33,37);1-2H3/t20?,25-;/m1./s1.

What are the key properties of 1-(2,4-difluorophenyl)-8-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylidenepent-4-en-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethane?

1-(2,4-difluorophenyl)-8-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylidenepent-4-en-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethane has a molecular weight of 539.64 g/mol, XLogP of 6.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluorophenyl)-8-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylidenepent-4-en-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethane is sourced from PubChem (CID 143431316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).