1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide

C32H28Cl2FN3O — CID 90982782

About 1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide

1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (PubChem CID 90982782) has the molecular formula C32H28Cl2FN3O and a molecular weight of 560.50 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
• PubChem CID: 90982782
• Molecular Formula: C32H28Cl2FN3O
• Molecular Weight: 560.50 g/mol
• Exact Mass: 559.16
• IUPAC Name: 1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
• SMILES: O=C(N[C@@H]1CCCc2ccccc21)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC2=Cc1ccc(F)cc1
• InChI: InChI=1S/C32H28Cl2FN3O/c33-23-14-17-29(27(34)19-23)38-31-22(18-20-12-15-24(35)16-13-20)7-2-4-10-26(31)30(37-38)32(39)36-28-11-5-8-21-6-1-3-9-25(21)28/h1,3,6,9,12-19,28H,2,4-5,7-8,10-11H2,(H,36,39)/t28-/m1/s1
• InChIKey: YMNOXXRDLJAWJY-MUUNZHRXSA-N
• XLogP: 8.39
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.50
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

The IUPAC name of 1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (CID 90982782) is 1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.

What is the SMILES notation for 1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

The canonical SMILES for 1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is O=C(N[C@@H]1CCCc2ccccc21)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC2=Cc1ccc(F)cc1.

What is the InChIKey of 1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

The InChIKey is YMNOXXRDLJAWJY-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H28Cl2FN3O/c33-23-14-17-29(27(34)19-23)38-31-22(18-20-12-15-24(35)16-13-20)7-2-4-10-26(31)30(37-38)32(39)36-28-11-5-8-21-6-1-3-9-25(21)28/h1,3,6,9,12-19,28H,2,4-5,7-8,10-11H2,(H,36,39)/t28-/m1/s1.

What are the key properties of 1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 560.50 g/mol, XLogP of 8.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 90982782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).