(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide

C92H86Cl6N10O6 — CID 159649970

IUPAC(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
SMILESCOc1ccc(/C=C2\CCCCc3c(C(=O)NC(C)(C)c4ccccc4)nn(-c4ccc(Cl)cc4Cl)c32)cc1.COc1ccc(/C=C2\CCCCc3c(C(=O)NCc4ccccn4)nn(-c4ccc(Cl)cc4Cl)c32)cc1.COc1ccc(/C=C2\CCCCc3c(C(=O)N[C@H](C)c4ccccc4)nn(-c4ccc(Cl)cc4Cl)c32)cc1
InChIInChI=1S/C32H31Cl2N3O2.C31H29Cl2N3O2.C29H26Cl2N4O2/c1-32(2,23-10-5-4-6-11-23)35-31(38)29-26-12-8-7-9-22(19-21-13-16-25(39-3)17-14-21)30(26)37(36-29)28-18-15-24(33)20-27(28)34;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;1-37-23-12-9-19(10-13-23)16-20-6-2-3-8-24-27(29(36)33-18-22-7-4-5-15-32-22)34-35(28(20)24)26-14-11-21(30)17-25(26)31/h4-6,10-11,13-20H,7-9,12H2,1-3H3,(H,35,38);3-5,8-9,12-20H,6-7,10-11H2,1-2H3,(H,34,37);4-5,7,9-17H,2-3,6,8,18H2,1H3,(H,33,36)/b22-19+;23-18+;20-16+/t;20-;/m.1./s1
InChIKeyMRKXSHYDLQHWRY-NVJWJOCHSA-N
MW1640.48 g/mol
LogP22.85
Rot. Bonds18

About (8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide

(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (PubChem CID 159649970) has the molecular formula C92H86Cl6N10O6 and a molecular weight of 1640.48 g/mol. Its IUPAC name is (8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
PubChem CID159649970
Molecular FormulaC92H86Cl6N10O6
Molecular Weight1640.48 g/mol
Exact Mass1636.49
IUPAC Name(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
SMILESCOc1ccc(/C=C2\CCCCc3c(C(=O)NC(C)(C)c4ccccc4)nn(-c4ccc(Cl)cc4Cl)c32)cc1.COc1ccc(/C=C2\CCCCc3c(C(=O)NCc4ccccn4)nn(-c4ccc(Cl)cc4Cl)c32)cc1.COc1ccc(/C=C2\CCCCc3c(C(=O)N[C@H](C)c4ccccc4)nn(-c4ccc(Cl)cc4Cl)c32)cc1
InChIInChI=1S/C32H31Cl2N3O2.C31H29Cl2N3O2.C29H26Cl2N4O2/c1-32(2,23-10-5-4-6-11-23)35-31(38)29-26-12-8-7-9-22(19-21-13-16-25(39-3)17-14-21)30(26)37(36-29)28-18-15-24(33)20-27(28)34;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;1-37-23-12-9-19(10-13-23)16-20-6-2-3-8-24-27(29(36)33-18-22-7-4-5-15-32-22)34-35(28(20)24)26-14-11-21(30)17-25(26)31/h4-6,10-11,13-20H,7-9,12H2,1-3H3,(H,35,38);3-5,8-9,12-20H,6-7,10-11H2,1-2H3,(H,34,37);4-5,7,9-17H,2-3,6,8,18H2,1H3,(H,33,36)/b22-19+;23-18+;20-16+/t;20-;/m.1./s1
InChIKeyMRKXSHYDLQHWRY-NVJWJOCHSA-N
XLogP22.85
TPSA181.34 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001640.48
LogP ≤ 522.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze (8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide with MolForge

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Related Compounds

(7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-[2-(triazol-1-yl)acetyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
CID 134148188
(8E)-1-cyclohexyl-8-[(4-fluorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclopentyl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(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 158132326
(8E)-1-(2,4-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclopentyl]-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(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 161047762
methyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 11498015
(7E)-5-acetyl-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
CID 11512566
(7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-N-(1-pyridin-2-ylethyl)-5,6-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
CID 11584617
(7E)-1-(2,4-dichlorophenyl)-5-(dimethylsulfamoyl)-7-[(4-methoxyphenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
CID 11592653
tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 11700160
tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 11707218
(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(2-pyridin-2-ylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 57814170
(7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-5,6-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
CID 58629480
(7E)-5-acetyl-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
CID 58629486

Frequently Asked Questions

What is the IUPAC name of (8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of (8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (CID 159649970) is (8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for (8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for (8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is COc1ccc(/C=C2\CCCCc3c(C(=O)NC(C)(C)c4ccccc4)nn(-c4ccc(Cl)cc4Cl)c32)cc1.COc1ccc(/C=C2\CCCCc3c(C(=O)NCc4ccccn4)nn(-c4ccc(Cl)cc4Cl)c32)cc1.COc1ccc(/C=C2\CCCCc3c(C(=O)N[C@H](C)c4ccccc4)nn(-c4ccc(Cl)cc4Cl)c32)cc1.
What is the InChIKey of (8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is MRKXSHYDLQHWRY-NVJWJOCHSA-N. The full InChI is InChI=1S/C32H31Cl2N3O2.C31H29Cl2N3O2.C29H26Cl2N4O2/c1-32(2,23-10-5-4-6-11-23)35-31(38)29-26-12-8-7-9-22(19-21-13-16-25(39-3)17-14-21)30(26)37(36-29)28-18-15-24(33)20-27(28)34;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;1-37-23-12-9-19(10-13-23)16-20-6-2-3-8-24-27(29(36)33-18-22-7-4-5-15-32-22)34-35(28(20)24)26-14-11-21(30)17-25(26)31/h4-6,10-11,13-20H,7-9,12H2,1-3H3,(H,35,38);3-5,8-9,12-20H,6-7,10-11H2,1-2H3,(H,34,37);4-5,7,9-17H,2-3,6,8,18H2,1H3,(H,33,36)/b22-19+;23-18+;20-16+/t;20-;/m.1./s1.
What are the key properties of (8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?
(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 1640.48 g/mol, XLogP of 22.85, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 159649970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).