N-[(1S)-2-chloro-1-phenylethyl]-8-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide

C87H92Cl4F3N13O3 — CID 159953767

About N-[(1S)-2-chloro-1-phenylethyl]-8-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide

N-[(1S)-2-chloro-1-phenylethyl]-8-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (PubChem CID 159953767) has the molecular formula C87H92Cl4F3N13O3 and a molecular weight of 1566.59 g/mol. Its IUPAC name is N-[(1S)-2-chloro-1-phenylethyl]-8-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-chloro-1-phenylethyl]-8-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
• PubChem CID: 159953767
• Molecular Formula: C87H92Cl4F3N13O3
• Molecular Weight: 1566.59 g/mol
• Exact Mass: 1563.62
• IUPAC Name: N-[(1S)-2-chloro-1-phenylethyl]-8-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1nn(-c2ccncc2)c2c1CCCC/C2=C\c1ccc(Cl)cc1)C1CCCCC1.C[C@H](NC(=O)c1nn(-c2ccncc2)c2c1CCCC/C2=C\c1ccc(Cl)cc1)C1CCCCC1.O=C(N[C@H](CCl)c1ccccc1)c1nn(-c2nccc(C(F)(F)F)n2)c2c1CCCCC2Cc1cccc(Cl)c1
• InChI: InChI=1S/C29H26Cl2F3N5O.2C29H33ClN4O/c30-17-23(19-8-2-1-3-9-19)36-27(40)25-22-12-5-4-10-20(15-18-7-6-11-21(31)16-18)26(22)39(38-25)28-35-14-13-24(37-28)29(32,33)34;2*1-20(22-7-3-2-4-8-22)32-29(35)27-26-10-6-5-9-23(19-21-11-13-24(30)14-12-21)28(26)34(33-27)25-15-17-31-18-16-25/h1-3,6-9,11,13-14,16,20,23H,4-5,10,12,15,17H2,(H,36,40);2*11-20,22H,2-10H2,1H3,(H,32,35)/b;2*23-19+/t20?,23-;2*20-/m110/s1
• InChIKey: OCLKUAAMGQYBLA-JROCLJDVSA-N
• XLogP: 20.87
• TPSA: 192.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1566.59
LogP ≤ 5	20.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-chloro-1-phenylethyl]-8-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

The IUPAC name of N-[(1S)-2-chloro-1-phenylethyl]-8-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (CID 159953767) is N-[(1S)-2-chloro-1-phenylethyl]-8-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.

What is the SMILES notation for N-[(1S)-2-chloro-1-phenylethyl]-8-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

The canonical SMILES for N-[(1S)-2-chloro-1-phenylethyl]-8-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is C[C@@H](NC(=O)c1nn(-c2ccncc2)c2c1CCCC/C2=C\c1ccc(Cl)cc1)C1CCCCC1.C[C@H](NC(=O)c1nn(-c2ccncc2)c2c1CCCC/C2=C\c1ccc(Cl)cc1)C1CCCCC1.O=C(N[C@H](CCl)c1ccccc1)c1nn(-c2nccc(C(F)(F)F)n2)c2c1CCCCC2Cc1cccc(Cl)c1.

What is the InChIKey of N-[(1S)-2-chloro-1-phenylethyl]-8-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

The InChIKey is OCLKUAAMGQYBLA-JROCLJDVSA-N. The full InChI is InChI=1S/C29H26Cl2F3N5O.2C29H33ClN4O/c30-17-23(19-8-2-1-3-9-19)36-27(40)25-22-12-5-4-10-20(15-18-7-6-11-21(31)16-18)26(22)39(38-25)28-35-14-13-24(37-28)29(32,33)34;2*1-20(22-7-3-2-4-8-22)32-29(35)27-26-10-6-5-9-23(19-21-11-13-24(30)14-12-21)28(26)34(33-27)25-15-17-31-18-16-25/h1-3,6-9,11,13-14,16,20,23H,4-5,10,12,15,17H2,(H,36,40);2*11-20,22H,2-10H2,1H3,(H,32,35)/b;2*23-19+/t20?,23-;2*20-/m110/s1.

What are the key properties of N-[(1S)-2-chloro-1-phenylethyl]-8-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

N-[(1S)-2-chloro-1-phenylethyl]-8-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 1566.59 g/mol, XLogP of 20.87, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-chloro-1-phenylethyl]-8-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 159953767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).