N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

C85H83Cl2F6N9O5 — CID 158611893

About N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (PubChem CID 158611893) has the molecular formula C85H83Cl2F6N9O5 and a molecular weight of 1495.55 g/mol. Its IUPAC name is N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
• PubChem CID: 158611893
• Molecular Formula: C85H83Cl2F6N9O5
• Molecular Weight: 1495.55 g/mol
• Exact Mass: 1493.58
• IUPAC Name: N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
• SMILES: O=C(N[C@@H](CO)Cc1ccccc1)c1n[nH]c2c1CCCCC2Cc1cccc(Cl)c1.O=C(N[C@H](CCl)c1ccccc1)c1nn(-c2ccc(F)cc2F)c2c1CCCCC2Cc1cccc(F)c1.O=C(N[C@H](CO)c1ccccc1)c1nn(-c2ccc(F)cc2F)c2c1CCCCC2Cc1cccc(F)c1
• InChI: InChI=1S/C30H27ClF3N3O.C30H28F3N3O2.C25H28ClN3O2/c31-18-26(20-8-2-1-3-9-20)35-30(38)28-24-12-5-4-10-21(15-19-7-6-11-22(32)16-19)29(24)37(36-28)27-14-13-23(33)17-25(27)34;31-22-11-6-7-19(16-22)15-21-10-4-5-12-24-28(30(38)34-26(18-37)20-8-2-1-3-9-20)35-36(29(21)24)27-14-13-23(32)17-25(27)33;26-20-11-6-9-18(14-20)13-19-10-4-5-12-22-23(19)28-29-24(22)25(31)27-21(16-30)15-17-7-2-1-3-8-17/h1-3,6-9,11,13-14,16-17,21,26H,4-5,10,12,15,18H2,(H,35,38);1-3,6-9,11,13-14,16-17,21,26,37H,4-5,10,12,15,18H2,(H,34,38);1-3,6-9,11,14,19,21,30H,4-5,10,12-13,15-16H2,(H,27,31)(H,28,29)/t2*21?,26-;19?,21-/m111/s1
• InChIKey: HWXYNONTSFFGBU-CLOZSIDJSA-N
• XLogP: 17.31
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1495.55
LogP ≤ 5	17.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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]-1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?

The IUPAC name of N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (CID 158611893) is N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

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

The canonical SMILES for N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is O=C(N[C@@H](CO)Cc1ccccc1)c1n[nH]c2c1CCCCC2Cc1cccc(Cl)c1.O=C(N[C@H](CCl)c1ccccc1)c1nn(-c2ccc(F)cc2F)c2c1CCCCC2Cc1cccc(F)c1.O=C(N[C@H](CO)c1ccccc1)c1nn(-c2ccc(F)cc2F)c2c1CCCCC2Cc1cccc(F)c1.

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

The InChIKey is HWXYNONTSFFGBU-CLOZSIDJSA-N. The full InChI is InChI=1S/C30H27ClF3N3O.C30H28F3N3O2.C25H28ClN3O2/c31-18-26(20-8-2-1-3-9-20)35-30(38)28-24-12-5-4-10-21(15-19-7-6-11-22(32)16-19)29(24)37(36-28)27-14-13-23(33)17-25(27)34;31-22-11-6-7-19(16-22)15-21-10-4-5-12-24-28(30(38)34-26(18-37)20-8-2-1-3-9-20)35-36(29(21)24)27-14-13-23(32)17-25(27)33;26-20-11-6-9-18(14-20)13-19-10-4-5-12-22-23(19)28-29-24(22)25(31)27-21(16-30)15-17-7-2-1-3-8-17/h1-3,6-9,11,13-14,16-17,21,26H,4-5,10,12,15,18H2,(H,35,38);1-3,6-9,11,13-14,16-17,21,26,37H,4-5,10,12,15,18H2,(H,34,38);1-3,6-9,11,14,19,21,30H,4-5,10,12-13,15-16H2,(H,27,31)(H,28,29)/t2*21?,26-;19?,21-/m111/s1.

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

N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 1495.55 g/mol, XLogP of 17.31, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 158611893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).