8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide

C30H32Cl3N3O — CID 90894699

About 8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide

8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (PubChem CID 90894699) has the molecular formula C30H32Cl3N3O and a molecular weight of 556.97 g/mol. Its IUPAC name is 8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
• PubChem CID: 90894699
• Molecular Formula: C30H32Cl3N3O
• Molecular Weight: 556.97 g/mol
• Exact Mass: 555.16
• IUPAC Name: 8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
• SMILES: C[C@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC2=Cc1ccc(Cl)cc1)C1CCCCC1
• InChI: InChI=1S/C30H32Cl3N3O/c1-19(21-7-3-2-4-8-21)34-30(37)28-25-10-6-5-9-22(17-20-11-13-23(31)14-12-20)29(25)36(35-28)27-16-15-24(32)18-26(27)33/h11-19,21H,2-10H2,1H3,(H,34,37)/t19-/m0/s1
• InChIKey: ZFGYYLMARIIKDN-IBGZPJMESA-N
• XLogP: 8.80
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.97
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (CID 90894699) is 8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.

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

The canonical SMILES for 8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is C[C@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC2=Cc1ccc(Cl)cc1)C1CCCCC1.

What is the InChIKey of 8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

The InChIKey is ZFGYYLMARIIKDN-IBGZPJMESA-N. The full InChI is InChI=1S/C30H32Cl3N3O/c1-19(21-7-3-2-4-8-21)34-30(37)28-25-10-6-5-9-22(17-20-11-13-23(31)14-12-20)29(25)36(35-28)27-16-15-24(32)18-26(27)33/h11-19,21H,2-10H2,1H3,(H,34,37)/t19-/m0/s1.

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

8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 556.97 g/mol, XLogP of 8.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 90894699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).