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

C91H88Cl6F4N12O3 — CID 160924593

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

(8E)-1-(2-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-chloro-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone (PubChem CID 160924593) has the molecular formula C91H88Cl6F4N12O3 and a molecular weight of 1686.50 g/mol. Its IUPAC name is (8E)-1-(2-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-chloro-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone.

Molecular Properties

• Compound Name: (8E)-1-(2-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-chloro-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
• PubChem CID: 160924593
• Molecular Formula: C91H88Cl6F4N12O3
• Molecular Weight: 1686.50 g/mol
• Exact Mass: 1682.52
• IUPAC Name: (8E)-1-(2-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-chloro-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
• SMILES: C[C@@H](NC(=O)c1nn(-c2ccccc2Cl)c2c1CCCC/C2=C\c1ccc(Cl)cc1)C1CCCCC1.O=C(N[C@@H](CCl)Cc1ccccc1)c1nn(-c2nccc(C(F)(F)F)n2)c2c1CCCCC2Cc1cccc(Cl)c1.O=C(c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1)N1CCCC1c1ccccn1
• InChI: InChI=1S/C31H27Cl2FN4O.C30H28Cl2F3N5O.C30H33Cl2N3O/c32-22-12-15-27(25(33)19-22)38-30-21(18-20-10-13-23(34)14-11-20)6-1-2-7-24(30)29(36-38)31(39)37-17-5-9-28(37)26-8-3-4-16-35-26;31-18-23(17-19-7-2-1-3-8-19)37-28(41)26-24-12-5-4-10-21(15-20-9-6-11-22(32)16-20)27(24)40(39-26)29-36-14-13-25(38-29)30(33,34)35;1-20(22-9-3-2-4-10-22)33-30(36)28-25-12-6-5-11-23(19-21-15-17-24(31)18-16-21)29(25)35(34-28)27-14-8-7-13-26(27)32/h3-4,8,10-16,18-19,28H,1-2,5-7,9,17H2;1-3,6-9,11,13-14,16,21,23H,4-5,10,12,15,17-18H2,(H,37,41);7-8,13-20,22H,2-6,9-12H2,1H3,(H,33,36)/b21-18+;;23-19+/t;21?,23-;20-/m.11/s1
• InChIKey: SSMAMWZZHRBDKR-UONKGAEPSA-N
• XLogP: 23.07
• TPSA: 170.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1686.50
LogP ≤ 5	23.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (8E)-1-(2-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-chloro-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone (CID 160924593) is (8E)-1-(2-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-chloro-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone.

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

The canonical SMILES for (8E)-1-(2-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-chloro-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone is C[C@@H](NC(=O)c1nn(-c2ccccc2Cl)c2c1CCCC/C2=C\c1ccc(Cl)cc1)C1CCCCC1.O=C(N[C@@H](CCl)Cc1ccccc1)c1nn(-c2nccc(C(F)(F)F)n2)c2c1CCCCC2Cc1cccc(Cl)c1.O=C(c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1)N1CCCC1c1ccccn1.

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

The InChIKey is SSMAMWZZHRBDKR-UONKGAEPSA-N. The full InChI is InChI=1S/C31H27Cl2FN4O.C30H28Cl2F3N5O.C30H33Cl2N3O/c32-22-12-15-27(25(33)19-22)38-30-21(18-20-10-13-23(34)14-11-20)6-1-2-7-24(30)29(36-38)31(39)37-17-5-9-28(37)26-8-3-4-16-35-26;31-18-23(17-19-7-2-1-3-8-19)37-28(41)26-24-12-5-4-10-21(15-20-9-6-11-22(32)16-20)27(24)40(39-26)29-36-14-13-25(38-29)30(33,34)35;1-20(22-9-3-2-4-10-22)33-30(36)28-25-12-6-5-11-23(19-21-15-17-24(31)18-16-21)29(25)35(34-28)27-14-8-7-13-26(27)32/h3-4,8,10-16,18-19,28H,1-2,5-7,9,17H2;1-3,6-9,11,13-14,16,21,23H,4-5,10,12,15,17-18H2,(H,37,41);7-8,13-20,22H,2-6,9-12H2,1H3,(H,33,36)/b21-18+;;23-19+/t;21?,23-;20-/m.11/s1.

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

(8E)-1-(2-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-chloro-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone has a molecular weight of 1686.50 g/mol, XLogP of 23.07, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8E)-1-(2-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-chloro-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 160924593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).