7-[2-(2,4-difluoroanilino)-5-(ethylsulfanylamino)-4-fluorophenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one

C22H20F3N5OS — CID 134512214

IUPAC7-[2-(2,4-difluoroanilino)-5-(ethylsulfanylamino)-4-fluorophenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one
SMILESCCSNc1cc(-c2cn(C)c(=O)c3cn(C)nc23)c(Nc2ccc(F)cc2F)cc1F
InChIInChI=1S/C22H20F3N5OS/c1-4-32-28-20-8-13(14-10-29(2)22(31)15-11-30(3)27-21(14)15)19(9-17(20)25)26-18-6-5-12(23)7-16(18)24/h5-11,26,28H,4H2,1-3H3
InChIKeyNSEUOTDDPTYKPG-UHFFFAOYSA-N
MW459.50 g/mol
LogP5.18
Rot. Bonds6

About 7-[2-(2,4-difluoroanilino)-5-(ethylsulfanylamino)-4-fluorophenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one

7-[2-(2,4-difluoroanilino)-5-(ethylsulfanylamino)-4-fluorophenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one (PubChem CID 134512214) has the molecular formula C22H20F3N5OS and a molecular weight of 459.50 g/mol. Its IUPAC name is 7-[2-(2,4-difluoroanilino)-5-(ethylsulfanylamino)-4-fluorophenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one.

Molecular Properties

Compound Name7-[2-(2,4-difluoroanilino)-5-(ethylsulfanylamino)-4-fluorophenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one
PubChem CID134512214
Molecular FormulaC22H20F3N5OS
Molecular Weight459.50 g/mol
Exact Mass459.13
IUPAC Name7-[2-(2,4-difluoroanilino)-5-(ethylsulfanylamino)-4-fluorophenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one
SMILESCCSNc1cc(-c2cn(C)c(=O)c3cn(C)nc23)c(Nc2ccc(F)cc2F)cc1F
InChIInChI=1S/C22H20F3N5OS/c1-4-32-28-20-8-13(14-10-29(2)22(31)15-11-30(3)27-21(14)15)19(9-17(20)25)26-18-6-5-12(23)7-16(18)24/h5-11,26,28H,4H2,1-3H3
InChIKeyNSEUOTDDPTYKPG-UHFFFAOYSA-N
XLogP5.18
TPSA63.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Fluxapyroxad
CID 16095400
N-(3-methylphenyl)-1,3-diphenyl-1H-pyrazole-4-carboxamide
CID 3510494
N-allyl-1,5-diphenyl-1H-pyrazole-4-carboxamide
CID 3741646
N-(2,3-dimethylphenyl)-1-(4-fluorophenyl)-5-piperidin-4-yl-1H-pyrazole-4-carboxamide
CID 16193474
1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]-5-methylpyrazole-4-carboxamide
CID 33948385
(R)-5-fluoro-2-(3-fluoro-4-(1-methylpiperidine-3-carboxamido)phenyl)-2H-indazole-7-carboxamide
CID 46226062
(3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)(piperidin-1-yl)methanone
CID 882738
N-(2-methylphenyl)-1,3-diphenyl-1H-pyrazole-4-carboxamide
CID 1329852
N-(2,6-dimethylphenyl)-1,3-diphenyl-1H-pyrazole-4-carboxamide
CID 2123436
1-(4-fluorophenyl)-3-(4-methylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-4-carboxamide
CID 25163585
N-[2-(cyclopropylcarbamoyl)phenyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 25614102
3-(4-fluorophenyl)-N-[(4-fluorophenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide
CID 72707791

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,4-difluoroanilino)-5-(ethylsulfanylamino)-4-fluorophenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one?
The IUPAC name of 7-[2-(2,4-difluoroanilino)-5-(ethylsulfanylamino)-4-fluorophenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one (CID 134512214) is 7-[2-(2,4-difluoroanilino)-5-(ethylsulfanylamino)-4-fluorophenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one.
What is the SMILES notation for 7-[2-(2,4-difluoroanilino)-5-(ethylsulfanylamino)-4-fluorophenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one?
The canonical SMILES for 7-[2-(2,4-difluoroanilino)-5-(ethylsulfanylamino)-4-fluorophenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one is CCSNc1cc(-c2cn(C)c(=O)c3cn(C)nc23)c(Nc2ccc(F)cc2F)cc1F.
What is the InChIKey of 7-[2-(2,4-difluoroanilino)-5-(ethylsulfanylamino)-4-fluorophenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one?
The InChIKey is NSEUOTDDPTYKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5OS/c1-4-32-28-20-8-13(14-10-29(2)22(31)15-11-30(3)27-21(14)15)19(9-17(20)25)26-18-6-5-12(23)7-16(18)24/h5-11,26,28H,4H2,1-3H3.
What are the key properties of 7-[2-(2,4-difluoroanilino)-5-(ethylsulfanylamino)-4-fluorophenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one?
7-[2-(2,4-difluoroanilino)-5-(ethylsulfanylamino)-4-fluorophenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one has a molecular weight of 459.50 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2,4-difluoroanilino)-5-(ethylsulfanylamino)-4-fluorophenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one is sourced from PubChem (CID 134512214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).