(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-hydroxy-1-phenylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-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

C91H80Cl7F2N9O5 — CID 158768608

IUPAC(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-hydroxy-1-phenylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-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
SMILESCC(C)(NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1)c1ccccc1.O=C(NC(CO)c1ccccc1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(Cl)cc1.O=C(N[C@H](CO)c1ccccc1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1
InChIInChI=1S/C31H28Cl2FN3O.C30H26Cl3N3O2.C30H26Cl2FN3O2/c1-31(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;31-22-12-10-19(11-13-22)16-21-8-4-5-9-24-28(30(38)34-26(18-37)20-6-2-1-3-7-20)35-36(29(21)24)27-15-14-23(32)17-25(27)33;31-22-12-15-27(25(32)17-22)36-29-21(16-19-10-13-23(33)14-11-19)8-4-5-9-24(29)28(35-36)30(38)34-26(18-37)20-6-2-1-3-7-20/h3-5,9-10,12-19H,6-8,11H2,1-2H3,(H,35,38);2*1-3,6-7,10-17,26,37H,4-5,8-9,18H2,(H,34,38)/b21-18+;2*21-16+/t;;26-/m..1/s1
InChIKeyIPOQXKNPJMCSTC-HLMDPXFFSA-N
MW1665.87 g/mol
LogP22.86
Rot. Bonds17

About (8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-hydroxy-1-phenylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-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)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-hydroxy-1-phenylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-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 (PubChem CID 158768608) has the molecular formula C91H80Cl7F2N9O5 and a molecular weight of 1665.87 g/mol. Its IUPAC name is (8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-hydroxy-1-phenylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-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.

Molecular Properties

Compound Name(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-hydroxy-1-phenylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-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
PubChem CID158768608
Molecular FormulaC91H80Cl7F2N9O5
Molecular Weight1665.87 g/mol
Exact Mass1661.41
IUPAC Name(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-hydroxy-1-phenylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-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
SMILESCC(C)(NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1)c1ccccc1.O=C(NC(CO)c1ccccc1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(Cl)cc1.O=C(N[C@H](CO)c1ccccc1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1
InChIInChI=1S/C31H28Cl2FN3O.C30H26Cl3N3O2.C30H26Cl2FN3O2/c1-31(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;31-22-12-10-19(11-13-22)16-21-8-4-5-9-24-28(30(38)34-26(18-37)20-6-2-1-3-7-20)35-36(29(21)24)27-15-14-23(32)17-25(27)33;31-22-12-15-27(25(32)17-22)36-29-21(16-19-10-13-23(33)14-11-19)8-4-5-9-24(29)28(35-36)30(38)34-26(18-37)20-6-2-1-3-7-20/h3-5,9-10,12-19H,6-8,11H2,1-2H3,(H,35,38);2*1-3,6-7,10-17,26,37H,4-5,8-9,18H2,(H,34,38)/b21-18+;2*21-16+/t;;26-/m..1/s1
InChIKeyIPOQXKNPJMCSTC-HLMDPXFFSA-N
XLogP22.86
TPSA181.22 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001665.87
LogP ≤ 522.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-hydroxy-1-phenylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-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 with MolForge

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Related Compounds

(7E)-1-(2,4-dichlorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-7-(thiophen-3-ylmethylidene)-5,6-dihydro-4H-indazole-3-carboxamide
CID 67509176
(7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1S)-1-phenylethyl]-5,6-dihydro-4H-indazole-3-carboxamide
CID 59836455
(8E)-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 158238143
(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide;(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carbonyl chloride;N,N-diethylethanamine;methane;(1S)-1-phenylethanamine
CID 159369166
(9E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide
CID 16660680
(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,6-dihydro-4H-indazole-3-carboxylic acid
CID 59836254
1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-formyl-N-[(1R)-1-phenylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
CID 91338731
ethyl (8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxylate
CID 58882521
8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 90894699
1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 90982782
1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-(4-hydroxypiperidin-1-yl)-5,6-dihydro-4H-indazole-3-carboxamide
CID 73232848
(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-(2,5-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-1-(2,5-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,5-dichlorophenyl)-N-[(1S)-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 158130253

Frequently Asked Questions

What is the IUPAC name of (8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-hydroxy-1-phenylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-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?
The IUPAC name of (8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-hydroxy-1-phenylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-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 (CID 158768608) is (8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-hydroxy-1-phenylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-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.
What is the SMILES notation for (8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-hydroxy-1-phenylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-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?
The canonical SMILES for (8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-hydroxy-1-phenylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-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 is CC(C)(NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1)c1ccccc1.O=C(NC(CO)c1ccccc1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(Cl)cc1.O=C(N[C@H](CO)c1ccccc1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1.
What is the InChIKey of (8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-hydroxy-1-phenylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-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?
The InChIKey is IPOQXKNPJMCSTC-HLMDPXFFSA-N. The full InChI is InChI=1S/C31H28Cl2FN3O.C30H26Cl3N3O2.C30H26Cl2FN3O2/c1-31(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;31-22-12-10-19(11-13-22)16-21-8-4-5-9-24-28(30(38)34-26(18-37)20-6-2-1-3-7-20)35-36(29(21)24)27-15-14-23(32)17-25(27)33;31-22-12-15-27(25(32)17-22)36-29-21(16-19-10-13-23(33)14-11-19)8-4-5-9-24(29)28(35-36)30(38)34-26(18-37)20-6-2-1-3-7-20/h3-5,9-10,12-19H,6-8,11H2,1-2H3,(H,35,38);2*1-3,6-7,10-17,26,37H,4-5,8-9,18H2,(H,34,38)/b21-18+;2*21-16+/t;;26-/m..1/s1.
What are the key properties of (8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-hydroxy-1-phenylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-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)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-hydroxy-1-phenylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-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 has a molecular weight of 1665.87 g/mol, XLogP of 22.86, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-hydroxy-1-phenylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-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 is sourced from PubChem (CID 158768608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).