8-[(4-chlorophenyl)methylidene]-1-(2,5-dichlorophenyl)-N-piperidin-1-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide

C27H27Cl3N4O — CID 66614764

IUPAC8-[(4-chlorophenyl)methylidene]-1-(2,5-dichlorophenyl)-N-piperidin-1-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
SMILESO=C(NN1CCCCC1)c1nn(-c2cc(Cl)ccc2Cl)c2c1CCCCC2=Cc1ccc(Cl)cc1
InChIInChI=1S/C27H27Cl3N4O/c28-20-10-8-18(9-11-20)16-19-6-2-3-7-22-25(27(35)32-33-14-4-1-5-15-33)31-34(26(19)22)24-17-21(29)12-13-23(24)30/h8-13,16-17H,1-7,14-15H2,(H,32,35)
InChIKeyRDBQAFKVMDUFAI-UHFFFAOYSA-N
MW529.90 g/mol
LogP7.23
Rot. Bonds4

About 8-[(4-chlorophenyl)methylidene]-1-(2,5-dichlorophenyl)-N-piperidin-1-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide

8-[(4-chlorophenyl)methylidene]-1-(2,5-dichlorophenyl)-N-piperidin-1-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (PubChem CID 66614764) has the molecular formula C27H27Cl3N4O and a molecular weight of 529.90 g/mol. Its IUPAC name is 8-[(4-chlorophenyl)methylidene]-1-(2,5-dichlorophenyl)-N-piperidin-1-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name8-[(4-chlorophenyl)methylidene]-1-(2,5-dichlorophenyl)-N-piperidin-1-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
PubChem CID66614764
Molecular FormulaC27H27Cl3N4O
Molecular Weight529.90 g/mol
Exact Mass528.13
IUPAC Name8-[(4-chlorophenyl)methylidene]-1-(2,5-dichlorophenyl)-N-piperidin-1-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
SMILESO=C(NN1CCCCC1)c1nn(-c2cc(Cl)ccc2Cl)c2c1CCCCC2=Cc1ccc(Cl)cc1
InChIInChI=1S/C27H27Cl3N4O/c28-20-10-8-18(9-11-20)16-19-6-2-3-7-22-25(27(35)32-33-14-4-1-5-15-33)31-34(26(19)22)24-17-21(29)12-13-23(24)30/h8-13,16-17H,1-7,14-15H2,(H,32,35)
InChIKeyRDBQAFKVMDUFAI-UHFFFAOYSA-N
XLogP7.23
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.90
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate
CID 66647542
1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-(4-hydroxypiperidin-1-yl)-5,6-dihydro-4H-indazole-3-carboxamide
CID 73232848
1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-piperidin-1-yl-4,5,6,7-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide
CID 67391152
1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-N-piperidin-1-yl-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide
CID 73126568
(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-piperidin-1-yl-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 157442205
[(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate
CID 68532425
(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
8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 90894699
(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-N-piperidin-1-yl-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
CID 11685644
methyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 11692548
(7E)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4-dichlorophenyl)-7-(thiophen-3-ylmethylidene)-5,6-dihydro-4H-indazole-3-carboxamide;(7E)-N-(azepan-1-yl)-1-(2,4-dichlorophenyl)-7-(thiophen-3-ylmethylidene)-5,6-dihydro-4H-indazole-3-carboxamide;(7E)-1-(2,4-dichlorophenyl)-N-(2,6-dimethylpiperidin-1-yl)-7-(thiophen-3-ylmethylidene)-5,6-dihydro-4H-indazole-3-carboxamide
CID 157309111
(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,6-dihydro-4H-indazole-3-carboxylic acid
CID 59836254

Frequently Asked Questions

What is the IUPAC name of 8-[(4-chlorophenyl)methylidene]-1-(2,5-dichlorophenyl)-N-piperidin-1-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of 8-[(4-chlorophenyl)methylidene]-1-(2,5-dichlorophenyl)-N-piperidin-1-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (CID 66614764) is 8-[(4-chlorophenyl)methylidene]-1-(2,5-dichlorophenyl)-N-piperidin-1-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for 8-[(4-chlorophenyl)methylidene]-1-(2,5-dichlorophenyl)-N-piperidin-1-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for 8-[(4-chlorophenyl)methylidene]-1-(2,5-dichlorophenyl)-N-piperidin-1-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is O=C(NN1CCCCC1)c1nn(-c2cc(Cl)ccc2Cl)c2c1CCCCC2=Cc1ccc(Cl)cc1.
What is the InChIKey of 8-[(4-chlorophenyl)methylidene]-1-(2,5-dichlorophenyl)-N-piperidin-1-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is RDBQAFKVMDUFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl3N4O/c28-20-10-8-18(9-11-20)16-19-6-2-3-7-22-25(27(35)32-33-14-4-1-5-15-33)31-34(26(19)22)24-17-21(29)12-13-23(24)30/h8-13,16-17H,1-7,14-15H2,(H,32,35).
What are the key properties of 8-[(4-chlorophenyl)methylidene]-1-(2,5-dichlorophenyl)-N-piperidin-1-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?
8-[(4-chlorophenyl)methylidene]-1-(2,5-dichlorophenyl)-N-piperidin-1-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 529.90 g/mol, XLogP of 7.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-chlorophenyl)methylidene]-1-(2,5-dichlorophenyl)-N-piperidin-1-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 66614764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).