(8E)-1-cyclohexyl-8-[(4-fluorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(4-chlorophenyl)-8-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;(8E)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide

C92H97ClF5N11O7 — CID 161306234

IUPAC(8E)-1-cyclohexyl-8-[(4-fluorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(4-chlorophenyl)-8-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;(8E)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
SMILESCCOC(=O)[C@H]1C2CCC(C2)[C@H]1NC(=O)c1nn(-c2ccc(Cl)cc2)c2c1CCCCC2Cc1ccc(C)cc1.O=C(N[C@@H](CO)c1ccccc1)c1nn(C2CCCCC2)c2c1CCCC/C2=C\c1ccc(F)cc1.O=C(N[C@H](CO)c1ccccc1)c1nn(-c2nccc(C(F)(F)F)n2)c2c1CCCC/C2=C\c1ccc(F)cc1
InChIInChI=1S/C33H38ClN3O3.C30H34FN3O2.C29H25F4N5O2/c1-3-40-33(39)28-22-12-13-23(19-22)29(28)35-32(38)30-27-7-5-4-6-24(18-21-10-8-20(2)9-11-21)31(27)37(36-30)26-16-14-25(34)15-17-26;31-24-17-15-21(16-18-24)19-23-11-7-8-14-26-28(33-34(29(23)26)25-12-5-2-6-13-25)30(36)32-27(20-35)22-9-3-1-4-10-22;30-21-12-10-18(11-13-21)16-20-8-4-5-9-22-25(27(40)35-23(17-39)19-6-2-1-3-7-19)37-38(26(20)22)28-34-15-14-24(36-28)29(31,32)33/h8-11,14-17,22-24,28-29H,3-7,12-13,18-19H2,1-2H3,(H,35,38);1,3-4,9-10,15-19,25,27,35H,2,5-8,11-14,20H2,(H,32,36);1-3,6-7,10-16,23,39H,4-5,8-9,17H2,(H,35,40)/b;23-19+;20-16+/t22?,23?,24?,28-,29+;27-;23-/m001/s1
InChIKeyVIGYRAIDROJGHK-DDQOGDBWSA-N
MW1599.30 g/mol
LogP18.40
Rot. Bonds19

About (8E)-1-cyclohexyl-8-[(4-fluorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(4-chlorophenyl)-8-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;(8E)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide

(8E)-1-cyclohexyl-8-[(4-fluorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(4-chlorophenyl)-8-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;(8E)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (PubChem CID 161306234) has the molecular formula C92H97ClF5N11O7 and a molecular weight of 1599.30 g/mol. Its IUPAC name is (8E)-1-cyclohexyl-8-[(4-fluorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(4-chlorophenyl)-8-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;(8E)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(8E)-1-cyclohexyl-8-[(4-fluorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(4-chlorophenyl)-8-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;(8E)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
PubChem CID161306234
Molecular FormulaC92H97ClF5N11O7
Molecular Weight1599.30 g/mol
Exact Mass1597.72
IUPAC Name(8E)-1-cyclohexyl-8-[(4-fluorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(4-chlorophenyl)-8-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;(8E)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
SMILESCCOC(=O)[C@H]1C2CCC(C2)[C@H]1NC(=O)c1nn(-c2ccc(Cl)cc2)c2c1CCCCC2Cc1ccc(C)cc1.O=C(N[C@@H](CO)c1ccccc1)c1nn(C2CCCCC2)c2c1CCCC/C2=C\c1ccc(F)cc1.O=C(N[C@H](CO)c1ccccc1)c1nn(-c2nccc(C(F)(F)F)n2)c2c1CCCC/C2=C\c1ccc(F)cc1
InChIInChI=1S/C33H38ClN3O3.C30H34FN3O2.C29H25F4N5O2/c1-3-40-33(39)28-22-12-13-23(19-22)29(28)35-32(38)30-27-7-5-4-6-24(18-21-10-8-20(2)9-11-21)31(27)37(36-30)26-16-14-25(34)15-17-26;31-24-17-15-21(16-18-24)19-23-11-7-8-14-26-28(33-34(29(23)26)25-12-5-2-6-13-25)30(36)32-27(20-35)22-9-3-1-4-10-22;30-21-12-10-18(11-13-21)16-20-8-4-5-9-22-25(27(40)35-23(17-39)19-6-2-1-3-7-19)37-38(26(20)22)28-34-15-14-24(36-28)29(31,32)33/h8-11,14-17,22-24,28-29H,3-7,12-13,18-19H2,1-2H3,(H,35,38);1,3-4,9-10,15-19,25,27,35H,2,5-8,11-14,20H2,(H,32,36);1-3,6-7,10-16,23,39H,4-5,8-9,17H2,(H,35,40)/b;23-19+;20-16+/t22?,23?,24?,28-,29+;27-;23-/m001/s1
InChIKeyVIGYRAIDROJGHK-DDQOGDBWSA-N
XLogP18.40
TPSA233.30 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001599.30
LogP ≤ 518.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze (8E)-1-cyclohexyl-8-[(4-fluorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(4-chlorophenyl)-8-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;(8E)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide with MolForge

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Related Compounds

8-[(3-chlorophenyl)methyl]-1-(7-chloroquinolin-4-yl)-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-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
CID 157390765
8-[(3-chlorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-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
CID 160930098

Frequently Asked Questions

What is the IUPAC name of (8E)-1-cyclohexyl-8-[(4-fluorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(4-chlorophenyl)-8-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;(8E)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of (8E)-1-cyclohexyl-8-[(4-fluorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(4-chlorophenyl)-8-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;(8E)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (CID 161306234) is (8E)-1-cyclohexyl-8-[(4-fluorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(4-chlorophenyl)-8-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;(8E)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for (8E)-1-cyclohexyl-8-[(4-fluorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(4-chlorophenyl)-8-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;(8E)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for (8E)-1-cyclohexyl-8-[(4-fluorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(4-chlorophenyl)-8-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;(8E)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is CCOC(=O)[C@H]1C2CCC(C2)[C@H]1NC(=O)c1nn(-c2ccc(Cl)cc2)c2c1CCCCC2Cc1ccc(C)cc1.O=C(N[C@@H](CO)c1ccccc1)c1nn(C2CCCCC2)c2c1CCCC/C2=C\c1ccc(F)cc1.O=C(N[C@H](CO)c1ccccc1)c1nn(-c2nccc(C(F)(F)F)n2)c2c1CCCC/C2=C\c1ccc(F)cc1.
What is the InChIKey of (8E)-1-cyclohexyl-8-[(4-fluorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(4-chlorophenyl)-8-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;(8E)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is VIGYRAIDROJGHK-DDQOGDBWSA-N. The full InChI is InChI=1S/C33H38ClN3O3.C30H34FN3O2.C29H25F4N5O2/c1-3-40-33(39)28-22-12-13-23(19-22)29(28)35-32(38)30-27-7-5-4-6-24(18-21-10-8-20(2)9-11-21)31(27)37(36-30)26-16-14-25(34)15-17-26;31-24-17-15-21(16-18-24)19-23-11-7-8-14-26-28(33-34(29(23)26)25-12-5-2-6-13-25)30(36)32-27(20-35)22-9-3-1-4-10-22;30-21-12-10-18(11-13-21)16-20-8-4-5-9-22-25(27(40)35-23(17-39)19-6-2-1-3-7-19)37-38(26(20)22)28-34-15-14-24(36-28)29(31,32)33/h8-11,14-17,22-24,28-29H,3-7,12-13,18-19H2,1-2H3,(H,35,38);1,3-4,9-10,15-19,25,27,35H,2,5-8,11-14,20H2,(H,32,36);1-3,6-7,10-16,23,39H,4-5,8-9,17H2,(H,35,40)/b;23-19+;20-16+/t22?,23?,24?,28-,29+;27-;23-/m001/s1.
What are the key properties of (8E)-1-cyclohexyl-8-[(4-fluorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(4-chlorophenyl)-8-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;(8E)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?
(8E)-1-cyclohexyl-8-[(4-fluorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(4-chlorophenyl)-8-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;(8E)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 1599.30 g/mol, XLogP of 18.40, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-1-cyclohexyl-8-[(4-fluorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(4-chlorophenyl)-8-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;(8E)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 161306234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).