1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-N-piperidin-1-yl-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide

C25H23Cl2FN4O3S — CID 73126568

IUPAC1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-N-piperidin-1-yl-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide
SMILESO=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CS(=O)(=O)CC2=Cc1ccc(F)cc1
InChIInChI=1S/C25H23Cl2FN4O3S/c26-18-6-9-22(21(27)13-18)32-24-17(12-16-4-7-19(28)8-5-16)14-36(34,35)15-20(24)23(29-32)25(33)30-31-10-2-1-3-11-31/h4-9,12-13H,1-3,10-11,14-15H2,(H,30,33)
InChIKeyOFCMZYZMEAKBTI-UHFFFAOYSA-N
MW549.46 g/mol
LogP4.92
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-N-piperidin-1-yl-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide

1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-N-piperidin-1-yl-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide (PubChem CID 73126568) has the molecular formula C25H23Cl2FN4O3S and a molecular weight of 549.46 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-N-piperidin-1-yl-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-N-piperidin-1-yl-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide
PubChem CID73126568
Molecular FormulaC25H23Cl2FN4O3S
Molecular Weight549.46 g/mol
Exact Mass548.09
IUPAC Name1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-N-piperidin-1-yl-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide
SMILESO=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CS(=O)(=O)CC2=Cc1ccc(F)cc1
InChIInChI=1S/C25H23Cl2FN4O3S/c26-18-6-9-22(21(27)13-18)32-24-17(12-16-4-7-19(28)8-5-16)14-36(34,35)15-20(24)23(29-32)25(33)30-31-10-2-1-3-11-31/h4-9,12-13H,1-3,10-11,14-15H2,(H,30,33)
InChIKeyOFCMZYZMEAKBTI-UHFFFAOYSA-N
XLogP4.92
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.46
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-piperidin-1-yl-4,5,6,7-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide
CID 67391152
(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
1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-(4-hydroxypiperidin-1-yl)-5,6-dihydro-4H-indazole-3-carboxamide
CID 73232848
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
[(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
(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,6-dihydro-4H-indazole-3-carboxylic acid
CID 59836254
(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
8-[(4-chlorophenyl)methylidene]-1-(2,5-dichlorophenyl)-N-piperidin-1-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 66614764
(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
1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-piperidin-1-yl-4H-pyrano[3,4-d]pyrazole-3-carboxamide
CID 69453741

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-N-piperidin-1-yl-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of 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) is 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-N-piperidin-1-yl-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-N-piperidin-1-yl-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-N-piperidin-1-yl-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide is O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CS(=O)(=O)CC2=Cc1ccc(F)cc1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-N-piperidin-1-yl-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide?
The InChIKey is OFCMZYZMEAKBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2FN4O3S/c26-18-6-9-22(21(27)13-18)32-24-17(12-16-4-7-19(28)8-5-16)14-36(34,35)15-20(24)23(29-32)25(33)30-31-10-2-1-3-11-31/h4-9,12-13H,1-3,10-11,14-15H2,(H,30,33).
What are the key properties of 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-N-piperidin-1-yl-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide?
1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-N-piperidin-1-yl-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide has a molecular weight of 549.46 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-N-piperidin-1-yl-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 73126568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).