(8E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide

C94H93Cl6N9O7 — CID 159142504

IUPAC(8E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
SMILESCOc1ccc(/C=C2\CCCCc3c(C(=O)N[C@@H]4CCc5ccccc54)nn(-c4ccc(Cl)cc4Cl)c32)cc1.COc1ccc(/C=C2\CCCCc3c(C(=O)N[C@H](C)C4CCCCC4)nn(-c4ccc(Cl)cc4Cl)c32)cc1.COc1ccc(/C=C2\CCCCc3c(C(=O)N[C@H](CO)c4ccccc4)nn(-c4ccc(Cl)cc4Cl)c32)cc1
InChIInChI=1S/C32H29Cl2N3O2.C31H29Cl2N3O3.C31H35Cl2N3O2/c1-39-24-14-10-20(11-15-24)18-22-7-3-5-9-26-30(32(38)35-28-16-12-21-6-2-4-8-25(21)28)36-37(31(22)26)29-17-13-23(33)19-27(29)34;1-39-24-14-11-20(12-15-24)17-22-9-5-6-10-25-29(31(38)34-27(19-37)21-7-3-2-4-8-21)35-36(30(22)25)28-16-13-23(32)18-26(28)33;1-20(22-8-4-3-5-9-22)34-31(37)29-26-11-7-6-10-23(18-21-12-15-25(38-2)16-13-21)30(26)36(35-29)28-17-14-24(32)19-27(28)33/h2,4,6,8,10-11,13-15,17-19,28H,3,5,7,9,12,16H2,1H3,(H,35,38);2-4,7-8,11-18,27,37H,5-6,9-10,19H2,1H3,(H,34,38);12-20,22H,3-11H2,1-2H3,(H,34,37)/b22-18+;22-17+;23-18+/t28-;27-;20-/m111/s1
InChIKeyKIGLQIIPJBODJH-MFSWQBLKSA-N
MW1673.55 g/mol
LogP22.94
Rot. Bonds18

About (8E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide

(8E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (PubChem CID 159142504) has the molecular formula C94H93Cl6N9O7 and a molecular weight of 1673.55 g/mol. Its IUPAC name is (8E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(8E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
PubChem CID159142504
Molecular FormulaC94H93Cl6N9O7
Molecular Weight1673.55 g/mol
Exact Mass1669.53
IUPAC Name(8E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
SMILESCOc1ccc(/C=C2\CCCCc3c(C(=O)N[C@@H]4CCc5ccccc54)nn(-c4ccc(Cl)cc4Cl)c32)cc1.COc1ccc(/C=C2\CCCCc3c(C(=O)N[C@H](C)C4CCCCC4)nn(-c4ccc(Cl)cc4Cl)c32)cc1.COc1ccc(/C=C2\CCCCc3c(C(=O)N[C@H](CO)c4ccccc4)nn(-c4ccc(Cl)cc4Cl)c32)cc1
InChIInChI=1S/C32H29Cl2N3O2.C31H29Cl2N3O3.C31H35Cl2N3O2/c1-39-24-14-10-20(11-15-24)18-22-7-3-5-9-26-30(32(38)35-28-16-12-21-6-2-4-8-25(21)28)36-37(31(22)26)29-17-13-23(33)19-27(29)34;1-39-24-14-11-20(12-15-24)17-22-9-5-6-10-25-29(31(38)34-27(19-37)21-7-3-2-4-8-21)35-36(30(22)25)28-16-13-23(32)18-26(28)33;1-20(22-8-4-3-5-9-22)34-31(37)29-26-11-7-6-10-23(18-21-12-15-25(38-2)16-13-21)30(26)36(35-29)28-17-14-24(32)19-27(28)33/h2,4,6,8,10-11,13-15,17-19,28H,3,5,7,9,12,16H2,1H3,(H,35,38);2-4,7-8,11-18,27,37H,5-6,9-10,19H2,1H3,(H,34,38);12-20,22H,3-11H2,1-2H3,(H,34,37)/b22-18+;22-17+;23-18+/t28-;27-;20-/m111/s1
InChIKeyKIGLQIIPJBODJH-MFSWQBLKSA-N
XLogP22.94
TPSA188.68 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001673.55
LogP ≤ 522.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (8E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of (8E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (CID 159142504) is (8E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for (8E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for (8E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is COc1ccc(/C=C2\CCCCc3c(C(=O)N[C@@H]4CCc5ccccc54)nn(-c4ccc(Cl)cc4Cl)c32)cc1.COc1ccc(/C=C2\CCCCc3c(C(=O)N[C@H](C)C4CCCCC4)nn(-c4ccc(Cl)cc4Cl)c32)cc1.COc1ccc(/C=C2\CCCCc3c(C(=O)N[C@H](CO)c4ccccc4)nn(-c4ccc(Cl)cc4Cl)c32)cc1.
What is the InChIKey of (8E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is KIGLQIIPJBODJH-MFSWQBLKSA-N. The full InChI is InChI=1S/C32H29Cl2N3O2.C31H29Cl2N3O3.C31H35Cl2N3O2/c1-39-24-14-10-20(11-15-24)18-22-7-3-5-9-26-30(32(38)35-28-16-12-21-6-2-4-8-25(21)28)36-37(31(22)26)29-17-13-23(33)19-27(29)34;1-39-24-14-11-20(12-15-24)17-22-9-5-6-10-25-29(31(38)34-27(19-37)21-7-3-2-4-8-21)35-36(30(22)25)28-16-13-23(32)18-26(28)33;1-20(22-8-4-3-5-9-22)34-31(37)29-26-11-7-6-10-23(18-21-12-15-25(38-2)16-13-21)30(26)36(35-29)28-17-14-24(32)19-27(28)33/h2,4,6,8,10-11,13-15,17-19,28H,3,5,7,9,12,16H2,1H3,(H,35,38);2-4,7-8,11-18,27,37H,5-6,9-10,19H2,1H3,(H,34,38);12-20,22H,3-11H2,1-2H3,(H,34,37)/b22-18+;22-17+;23-18+/t28-;27-;20-/m111/s1.
What are the key properties of (8E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?
(8E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 1673.55 g/mol, XLogP of 22.94, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 159142504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).