(8E)-1-(2,4-dichlorophenyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[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-ylpiperidin-1-yl)methanone

C94H83Cl6F3N10O3 — CID 159703332

About (8E)-1-(2,4-dichlorophenyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[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-ylpiperidin-1-yl)methanone

(8E)-1-(2,4-dichlorophenyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[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-ylpiperidin-1-yl)methanone (PubChem CID 159703332) has the molecular formula C94H83Cl6F3N10O3 and a molecular weight of 1670.48 g/mol. Its IUPAC name is (8E)-1-(2,4-dichlorophenyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[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-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: (8E)-1-(2,4-dichlorophenyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[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-ylpiperidin-1-yl)methanone
• PubChem CID: 159703332
• Molecular Formula: C94H83Cl6F3N10O3
• Molecular Weight: 1670.48 g/mol
• Exact Mass: 1666.47
• IUPAC Name: (8E)-1-(2,4-dichlorophenyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[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-ylpiperidin-1-yl)methanone
• SMILES: CC(C)(NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1)c1ccccc1.O=C(N[C@@H]1CCc2ccccc21)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1.O=C(c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C32H29Cl2FN4O.C31H26Cl2FN3O.C31H28Cl2FN3O/c33-23-13-16-28(26(34)20-23)39-31-22(19-21-11-14-24(35)15-12-21)7-1-2-8-25(31)30(37-39)32(40)38-18-6-4-10-29(38)27-9-3-5-17-36-27;32-22-12-16-28(26(33)18-22)37-30-21(17-19-9-13-23(34)14-10-19)6-2-4-8-25(30)29(36-37)31(38)35-27-15-11-20-5-1-3-7-24(20)27;1-31(2,22-9-4-3-5-10-22)35-30(38)28-25-11-7-6-8-21(18-20-12-15-24(34)16-13-20)29(25)37(36-28)27-17-14-23(32)19-26(27)33/h3,5,9,11-17,19-20,29H,1-2,4,6-8,10,18H2;1,3,5,7,9-10,12-14,16-18,27H,2,4,6,8,11,15H2,(H,35,38);3-5,9-10,12-19H,6-8,11H2,1-2H3,(H,35,38)/b22-19+;21-17+;21-18+/t;27-;/m.1./s1
• InChIKey: MXWZQYYGHNOYAO-DGBNBAICSA-N
• XLogP: 24.60
• TPSA: 144.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1670.48
LogP ≤ 5	24.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (8E)-1-(2,4-dichlorophenyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[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-ylpiperidin-1-yl)methanone?

The IUPAC name of (8E)-1-(2,4-dichlorophenyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[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-ylpiperidin-1-yl)methanone (CID 159703332) is (8E)-1-(2,4-dichlorophenyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[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-ylpiperidin-1-yl)methanone.

What is the SMILES notation for (8E)-1-(2,4-dichlorophenyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[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-ylpiperidin-1-yl)methanone?

The canonical SMILES for (8E)-1-(2,4-dichlorophenyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[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-ylpiperidin-1-yl)methanone is CC(C)(NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1)c1ccccc1.O=C(N[C@@H]1CCc2ccccc21)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1.O=C(c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1)N1CCCCC1c1ccccn1.

What is the InChIKey of (8E)-1-(2,4-dichlorophenyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[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-ylpiperidin-1-yl)methanone?

The InChIKey is MXWZQYYGHNOYAO-DGBNBAICSA-N. The full InChI is InChI=1S/C32H29Cl2FN4O.C31H26Cl2FN3O.C31H28Cl2FN3O/c33-23-13-16-28(26(34)20-23)39-31-22(19-21-11-14-24(35)15-12-21)7-1-2-8-25(31)30(37-39)32(40)38-18-6-4-10-29(38)27-9-3-5-17-36-27;32-22-12-16-28(26(33)18-22)37-30-21(17-19-9-13-23(34)14-10-19)6-2-4-8-25(30)29(36-37)31(38)35-27-15-11-20-5-1-3-7-24(20)27;1-31(2,22-9-4-3-5-10-22)35-30(38)28-25-11-7-6-8-21(18-20-12-15-24(34)16-13-20)29(25)37(36-28)27-17-14-23(32)19-26(27)33/h3,5,9,11-17,19-20,29H,1-2,4,6-8,10,18H2;1,3,5,7,9-10,12-14,16-18,27H,2,4,6,8,11,15H2,(H,35,38);3-5,9-10,12-19H,6-8,11H2,1-2H3,(H,35,38)/b22-19+;21-17+;21-18+/t;27-;/m.1./s1.

What are the key properties of (8E)-1-(2,4-dichlorophenyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[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-ylpiperidin-1-yl)methanone?

(8E)-1-(2,4-dichlorophenyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[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-ylpiperidin-1-yl)methanone has a molecular weight of 1670.48 g/mol, XLogP of 24.60, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8E)-1-(2,4-dichlorophenyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[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-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 159703332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).