(8R)-8-[(3-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide

C84H78Cl9N11O4 — CID 158614988

About (8R)-8-[(3-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide

(8R)-8-[(3-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (PubChem CID 158614988) has the molecular formula C84H78Cl9N11O4 and a molecular weight of 1624.70 g/mol. Its IUPAC name is (8R)-8-[(3-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: (8R)-8-[(3-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
• PubChem CID: 158614988
• Molecular Formula: C84H78Cl9N11O4
• Molecular Weight: 1624.70 g/mol
• Exact Mass: 1619.34
• IUPAC Name: (8R)-8-[(3-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
• SMILES: CC(C)[C@@H](CO)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC[C@@H]2Cc1cccc(Cl)c1.O=C(NCCc1ccccn1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(Cl)cc1.O=C(NCc1ccncc1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(Cl)cc1
• InChI: InChI=1S/C29H25Cl3N4O.C28H23Cl3N4O.C27H30Cl3N3O2/c30-21-10-8-19(9-11-21)17-20-5-1-2-7-24-27(29(37)34-16-14-23-6-3-4-15-33-23)35-36(28(20)24)26-13-12-22(31)18-25(26)32;29-21-7-5-18(6-8-21)15-20-3-1-2-4-23-26(28(36)33-17-19-11-13-32-14-12-19)34-35(27(20)23)25-10-9-22(30)16-24(25)31;1-16(2)23(15-34)31-27(35)25-21-9-4-3-7-18(12-17-6-5-8-19(28)13-17)26(21)33(32-25)24-11-10-20(29)14-22(24)30/h3-4,6,8-13,15,17-18H,1-2,5,7,14,16H2,(H,34,37);5-16H,1-4,17H2,(H,33,36);5-6,8,10-11,13-14,16,18,23,34H,3-4,7,9,12,15H2,1-2H3,(H,31,35)/b20-17+;20-15+;/t;;18-,23-/m..1/s1
• InChIKey: HXGYZYAAXDKNSU-QPUFOAIQSA-N
• XLogP: 21.52
• TPSA: 186.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1624.70
LogP ≤ 5	21.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (8R)-8-[(3-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

The IUPAC name of (8R)-8-[(3-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (CID 158614988) is (8R)-8-[(3-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.

What is the SMILES notation for (8R)-8-[(3-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

The canonical SMILES for (8R)-8-[(3-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is CC(C)[C@@H](CO)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC[C@@H]2Cc1cccc(Cl)c1.O=C(NCCc1ccccn1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(Cl)cc1.O=C(NCc1ccncc1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(Cl)cc1.

What is the InChIKey of (8R)-8-[(3-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

The InChIKey is HXGYZYAAXDKNSU-QPUFOAIQSA-N. The full InChI is InChI=1S/C29H25Cl3N4O.C28H23Cl3N4O.C27H30Cl3N3O2/c30-21-10-8-19(9-11-21)17-20-5-1-2-7-24-27(29(37)34-16-14-23-6-3-4-15-33-23)35-36(28(20)24)26-13-12-22(31)18-25(26)32;29-21-7-5-18(6-8-21)15-20-3-1-2-4-23-26(28(36)33-17-19-11-13-32-14-12-19)34-35(27(20)23)25-10-9-22(30)16-24(25)31;1-16(2)23(15-34)31-27(35)25-21-9-4-3-7-18(12-17-6-5-8-19(28)13-17)26(21)33(32-25)24-11-10-20(29)14-22(24)30/h3-4,6,8-13,15,17-18H,1-2,5,7,14,16H2,(H,34,37);5-16H,1-4,17H2,(H,33,36);5-6,8,10-11,13-14,16,18,23,34H,3-4,7,9,12,15H2,1-2H3,(H,31,35)/b20-17+;20-15+;/t;;18-,23-/m..1/s1.

What are the key properties of (8R)-8-[(3-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

(8R)-8-[(3-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 1624.70 g/mol, XLogP of 21.52, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-8-[(3-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 158614988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).