8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

C89H91ClF7N11O3 — CID 161030753

About 8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (PubChem CID 161030753) has the molecular formula C89H91ClF7N11O3 and a molecular weight of 1531.22 g/mol. Its IUPAC name is 8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
• PubChem CID: 161030753
• Molecular Formula: C89H91ClF7N11O3
• Molecular Weight: 1531.22 g/mol
• Exact Mass: 1529.69
• IUPAC Name: 8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1nn(-c2ccc(F)cc2F)c2c1CCCCC2Cc1cccc(F)c1)c1ccccc1.C[C@@H](NC(=O)c1nn(-c2nccc(C(F)(F)F)n2)c2c1CCCCC2Cc1cccc(Cl)c1)c1ccccc1.C[C@@H](NC(=O)c1nn(C2CCCCC2)c2c1CCCCC2Cc1cccc(F)c1)c1ccccc1
• InChI: InChI=1S/C30H28F3N3O.C30H36FN3O.C29H27ClF3N5O/c1-19(21-9-3-2-4-10-21)34-30(37)28-25-13-6-5-11-22(16-20-8-7-12-23(31)17-20)29(25)36(35-28)27-15-14-24(32)18-26(27)33;1-21(23-12-4-2-5-13-23)32-30(35)28-27-18-9-8-14-24(19-22-11-10-15-25(31)20-22)29(27)34(33-28)26-16-6-3-7-17-26;1-18(20-9-3-2-4-10-20)35-27(39)25-23-13-6-5-11-21(16-19-8-7-12-22(30)17-19)26(23)38(37-25)28-34-15-14-24(36-28)29(31,32)33/h2-4,7-10,12,14-15,17-19,22H,5-6,11,13,16H2,1H3,(H,34,37);2,4-5,10-13,15,20-21,24,26H,3,6-9,14,16-19H2,1H3,(H,32,35);2-4,7-10,12,14-15,17-18,21H,5-6,11,13,16H2,1H3,(H,35,39)/t19-,22?;21-,24?;18-,21?/m111/s1
• InChIKey: TZOWZWFAPPAZIA-OXBPGVPFSA-N
• XLogP: 20.78
• TPSA: 166.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1531.22
LogP ≤ 5	20.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?

The IUPAC name of 8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (CID 161030753) is 8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

What is the SMILES notation for 8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?

The canonical SMILES for 8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is C[C@@H](NC(=O)c1nn(-c2ccc(F)cc2F)c2c1CCCCC2Cc1cccc(F)c1)c1ccccc1.C[C@@H](NC(=O)c1nn(-c2nccc(C(F)(F)F)n2)c2c1CCCCC2Cc1cccc(Cl)c1)c1ccccc1.C[C@@H](NC(=O)c1nn(C2CCCCC2)c2c1CCCCC2Cc1cccc(F)c1)c1ccccc1.

What is the InChIKey of 8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?

The InChIKey is TZOWZWFAPPAZIA-OXBPGVPFSA-N. The full InChI is InChI=1S/C30H28F3N3O.C30H36FN3O.C29H27ClF3N5O/c1-19(21-9-3-2-4-10-21)34-30(37)28-25-13-6-5-11-22(16-20-8-7-12-23(31)17-20)29(25)36(35-28)27-15-14-24(32)18-26(27)33;1-21(23-12-4-2-5-13-23)32-30(35)28-27-18-9-8-14-24(19-22-11-10-15-25(31)20-22)29(27)34(33-28)26-16-6-3-7-17-26;1-18(20-9-3-2-4-10-20)35-27(39)25-23-13-6-5-11-21(16-19-8-7-12-22(30)17-19)26(23)38(37-25)28-34-15-14-24(36-28)29(31,32)33/h2-4,7-10,12,14-15,17-19,22H,5-6,11,13,16H2,1H3,(H,34,37);2,4-5,10-13,15,20-21,24,26H,3,6-9,14,16-19H2,1H3,(H,32,35);2-4,7-10,12,14-15,17-18,21H,5-6,11,13,16H2,1H3,(H,35,39)/t19-,22?;21-,24?;18-,21?/m111/s1.

What are the key properties of 8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?

8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 1531.22 g/mol, XLogP of 20.78, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 161030753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).