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

C90H92Cl4F6N14O6S — CID 162002290

About 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;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-1-(4-sulfamoylphenyl)-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;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-1-(4-sulfamoylphenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (PubChem CID 162002290) has the molecular formula C90H92Cl4F6N14O6S and a molecular weight of 1753.68 g/mol. Its IUPAC name is 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;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-1-(4-sulfamoylphenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 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;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-1-(4-sulfamoylphenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
• PubChem CID: 162002290
• Molecular Formula: C90H92Cl4F6N14O6S
• Molecular Weight: 1753.68 g/mol
• Exact Mass: 1750.57
• IUPAC Name: 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;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-1-(4-sulfamoylphenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)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(N[C@@H](CO)Cc1ccccc1)c1nn(-c2nccc(C(F)(F)F)n2)c2c1CCCCC2Cc1cccc(Cl)c1
• InChI: InChI=1S/C30H28Cl2F3N5O.C30H29ClF3N5O2.C30H35ClN4O3S/c31-18-23(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;31-22-11-6-9-20(16-22)15-21-10-4-5-12-24-26(28(41)36-23(18-40)17-19-7-2-1-3-8-19)38-39(27(21)24)29-35-14-13-25(37-29)30(32,33)34;1-20(22-7-3-2-4-8-22)33-30(36)28-27-10-6-5-9-23(19-21-11-13-24(31)14-12-21)29(27)35(34-28)25-15-17-26(18-16-25)39(32,37)38/h1-3,6-9,11,13-14,16,21,23H,4-5,10,12,15,17-18H2,(H,37,41);1-3,6-9,11,13-14,16,21,23,40H,4-5,10,12,15,17-18H2,(H,36,41);11-20,22H,2-10H2,1H3,(H,33,36)(H2,32,37,38)/b;;23-19+/t2*21?,23-;20-/m111/s1
• InChIKey: YSJITHUUTSRHDZ-KASPYQDZSA-N
• XLogP: 18.83
• TPSA: 272.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1753.68
LogP ≤ 5	18.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 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;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-1-(4-sulfamoylphenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (CID 162002290) is 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;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-1-(4-sulfamoylphenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.

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

The canonical SMILES for 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;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-1-(4-sulfamoylphenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is C[C@@H](NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)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(N[C@@H](CO)Cc1ccccc1)c1nn(-c2nccc(C(F)(F)F)n2)c2c1CCCCC2Cc1cccc(Cl)c1.

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

The InChIKey is YSJITHUUTSRHDZ-KASPYQDZSA-N. The full InChI is InChI=1S/C30H28Cl2F3N5O.C30H29ClF3N5O2.C30H35ClN4O3S/c31-18-23(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;31-22-11-6-9-20(16-22)15-21-10-4-5-12-24-26(28(41)36-23(18-40)17-19-7-2-1-3-8-19)38-39(27(21)24)29-35-14-13-25(37-29)30(32,33)34;1-20(22-7-3-2-4-8-22)33-30(36)28-27-10-6-5-9-23(19-21-11-13-24(31)14-12-21)29(27)35(34-28)25-15-17-26(18-16-25)39(32,37)38/h1-3,6-9,11,13-14,16,21,23H,4-5,10,12,15,17-18H2,(H,37,41);1-3,6-9,11,13-14,16,21,23,40H,4-5,10,12,15,17-18H2,(H,36,41);11-20,22H,2-10H2,1H3,(H,33,36)(H2,32,37,38)/b;;23-19+/t2*21?,23-;20-/m111/s1.

What are the key properties of 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;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-1-(4-sulfamoylphenyl)-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;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-1-(4-sulfamoylphenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 1753.68 g/mol, XLogP of 18.83, 22 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-1-(4-sulfamoylphenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 162002290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).