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)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone

C91H84Cl5F7N14O4 — CID 158620255

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)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone

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)-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 158620255) has the molecular formula C91H84Cl5F7N14O4 and a molecular weight of 1748.02 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)-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: 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)-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: 158620255
• Molecular Formula: C91H84Cl5F7N14O4
• Molecular Weight: 1748.02 g/mol
• Exact Mass: 1744.51
• 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)-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: 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.O=C(c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1)N1CCCC1c1ccccn1
• InChI: InChI=1S/C31H27Cl2FN4O.C30H28Cl2F3N5O.C30H29ClF3N5O2/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;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/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);1-3,6-9,11,13-14,16,21,23,40H,4-5,10,12,15,17-18H2,(H,36,41)/b21-18+;;/t;2*21?,23-/m.11/s1
• InChIKey: HXXDQVWYQSELSB-XCXDSYCOSA-N
• XLogP: 20.65
• TPSA: 216.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1748.02
LogP ≤ 5	20.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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)-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 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)-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 158620255) 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)-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 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)-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 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)-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 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.O=C(c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1)N1CCCC1c1ccccn1.

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)-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 HXXDQVWYQSELSB-XCXDSYCOSA-N. The full InChI is InChI=1S/C31H27Cl2FN4O.C30H28Cl2F3N5O.C30H29ClF3N5O2/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;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/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);1-3,6-9,11,13-14,16,21,23,40H,4-5,10,12,15,17-18H2,(H,36,41)/b21-18+;;/t;2*21?,23-/m.11/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)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone?

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)-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 1748.02 g/mol, XLogP of 20.65, 20 rotatable bonds, 3 hydrogen bond donors, and 15 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)-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 158620255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).