1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-piperidin-1-yl-4,5,6,7-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide

C26H26Cl2FN5O — CID 67391152

IUPAC1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-piperidin-1-yl-4,5,6,7-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide
SMILESO=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCNCC2=Cc1ccc(F)cc1
InChIInChI=1S/C26H26Cl2FN5O/c27-19-6-9-23(22(28)15-19)34-25-18(14-17-4-7-20(29)8-5-17)16-30-11-10-21(25)24(31-34)26(35)32-33-12-2-1-3-13-33/h4-9,14-15,30H,1-3,10-13,16H2,(H,32,35)
InChIKeyJTOJNOKKAAVVMQ-UHFFFAOYSA-N
MW514.43 g/mol
LogP5.14
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-piperidin-1-yl-4,5,6,7-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide

1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-piperidin-1-yl-4,5,6,7-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide (PubChem CID 67391152) has the molecular formula C26H26Cl2FN5O and a molecular weight of 514.43 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-piperidin-1-yl-4,5,6,7-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-piperidin-1-yl-4,5,6,7-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide
PubChem CID67391152
Molecular FormulaC26H26Cl2FN5O
Molecular Weight514.43 g/mol
Exact Mass513.15
IUPAC Name1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-piperidin-1-yl-4,5,6,7-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide
SMILESO=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCNCC2=Cc1ccc(F)cc1
InChIInChI=1S/C26H26Cl2FN5O/c27-19-6-9-23(22(28)15-19)34-25-18(14-17-4-7-20(29)8-5-17)16-30-11-10-21(25)24(31-34)26(35)32-33-12-2-1-3-13-33/h4-9,14-15,30H,1-3,10-13,16H2,(H,32,35)
InChIKeyJTOJNOKKAAVVMQ-UHFFFAOYSA-N
XLogP5.14
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.43
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-(4-hydroxypiperidin-1-yl)-5,6-dihydro-4H-indazole-3-carboxamide
CID 73232848
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)-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
tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,5-dihydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 24852902
(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,6-dihydro-4H-indazole-3-carboxylic acid
CID 59836254
8-[(4-chlorophenyl)methylidene]-1-(2,5-dichlorophenyl)-N-piperidin-1-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 66614764
[(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
(7Z)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-pyrano[3,4-d]pyrazole-3-carboxamide
CID 58916342
N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide
CID 76574188
1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-piperidin-1-yl-4H-pyrano[3,4-d]pyrazole-3-carboxamide
CID 69453741
(7E)-1-(2,4-dichlorophenyl)-5-N-ethyl-7-[(4-methoxyphenyl)methylidene]-3-N-piperidin-1-yl-4,6-dihydropyrazolo[4,5-c]pyridine-3,5-dicarboxamide
CID 11599571

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-piperidin-1-yl-4,5,6,7-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide?
The IUPAC name of 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) is 1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-piperidin-1-yl-4,5,6,7-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-piperidin-1-yl-4,5,6,7-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-piperidin-1-yl-4,5,6,7-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide is O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCNCC2=Cc1ccc(F)cc1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-piperidin-1-yl-4,5,6,7-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide?
The InChIKey is JTOJNOKKAAVVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2FN5O/c27-19-6-9-23(22(28)15-19)34-25-18(14-17-4-7-20(29)8-5-17)16-30-11-10-21(25)24(31-34)26(35)32-33-12-2-1-3-13-33/h4-9,14-15,30H,1-3,10-13,16H2,(H,32,35).
What are the key properties of 1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-piperidin-1-yl-4,5,6,7-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide?
1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-piperidin-1-yl-4,5,6,7-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide has a molecular weight of 514.43 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-piperidin-1-yl-4,5,6,7-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide is sourced from PubChem (CID 67391152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).