6-[4-(2-methylsulfonylphenyl)phenyl]-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one

C28H21F3N6O4S — CID 135740055

IUPAC6-[4-(2-methylsulfonylphenyl)phenyl]-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(-c5n[nH]c(=O)[nH]5)c4)c3C2=O)cc1
InChIInChI=1S/C28H21F3N6O4S/c1-42(40,41)22-8-3-2-7-20(22)16-9-11-18(12-10-16)36-14-13-21-23(26(36)38)37(35-24(21)28(29,30)31)19-6-4-5-17(15-19)25-32-27(39)34-33-25/h2-12,15H,13-14H2,1H3,(H2,32,33,34,39)
InChIKeyLOIQROHBNJYIKB-UHFFFAOYSA-N
MW594.58 g/mol
LogP4.24
Rot. Bonds5

About 6-[4-(2-methylsulfonylphenyl)phenyl]-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one

6-[4-(2-methylsulfonylphenyl)phenyl]-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (PubChem CID 135740055) has the molecular formula C28H21F3N6O4S and a molecular weight of 594.58 g/mol. Its IUPAC name is 6-[4-(2-methylsulfonylphenyl)phenyl]-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.

Molecular Properties

Compound Name6-[4-(2-methylsulfonylphenyl)phenyl]-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
PubChem CID135740055
Molecular FormulaC28H21F3N6O4S
Molecular Weight594.58 g/mol
Exact Mass594.13
IUPAC Name6-[4-(2-methylsulfonylphenyl)phenyl]-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(-c5n[nH]c(=O)[nH]5)c4)c3C2=O)cc1
InChIInChI=1S/C28H21F3N6O4S/c1-42(40,41)22-8-3-2-7-20(22)16-9-11-18(12-10-16)36-14-13-21-23(26(36)38)37(35-24(21)28(29,30)31)19-6-4-5-17(15-19)25-32-27(39)34-33-25/h2-12,15H,13-14H2,1H3,(H2,32,33,34,39)
InChIKeyLOIQROHBNJYIKB-UHFFFAOYSA-N
XLogP4.24
TPSA133.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.58
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[4-(2-methylsulfonylphenyl)phenyl]-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 9895762
2-{6-[4-(2-methanesulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-1-yl}benzene-1-sulfonamide
CID 23646182
N-(3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl)-1-(3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 135530746
1-(3-(5-Oxo-4,5-dihydro-1H-1,2,4-triazol-3-YL)phenyl)-6-(2'-(pyrrolidin-1-ylmethyl)biphenyl-4-YL)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-C]pyridin-7(4H)-one
CID 135740054
2-{6-[4-(2-methanesulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-1-yl}benzamide
CID 23646183
2-(3-carbamimidoylphenyl)-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]pyrazole-3-carboxamide
CID 10552446
1-(3-carbamimidoylphenyl)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 10675632
1-[3-(aminomethyl)phenyl]-N-[4-(2-methanesulfonylphenyl)cyclohexyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23648141
3-Methyl-1-(3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-YL)phenyl)-6-(2'-(pyrrolidin-1-ylmethyl)biphenyl-4-YL)-5,6-dihydro-1H-pyrazolo[3,4-C]pyridin-7(4H)-one
CID 136066130
2-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 10814968
[3-[5-[[2-Fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylazanium
CID 72200184
1-[3-(5-Oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-6-[4-[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 136246392

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-methylsulfonylphenyl)phenyl]-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
The IUPAC name of 6-[4-(2-methylsulfonylphenyl)phenyl]-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (CID 135740055) is 6-[4-(2-methylsulfonylphenyl)phenyl]-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.
What is the SMILES notation for 6-[4-(2-methylsulfonylphenyl)phenyl]-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
The canonical SMILES for 6-[4-(2-methylsulfonylphenyl)phenyl]-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is CS(=O)(=O)c1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(-c5n[nH]c(=O)[nH]5)c4)c3C2=O)cc1.
What is the InChIKey of 6-[4-(2-methylsulfonylphenyl)phenyl]-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
The InChIKey is LOIQROHBNJYIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N6O4S/c1-42(40,41)22-8-3-2-7-20(22)16-9-11-18(12-10-16)36-14-13-21-23(26(36)38)37(35-24(21)28(29,30)31)19-6-4-5-17(15-19)25-32-27(39)34-33-25/h2-12,15H,13-14H2,1H3,(H2,32,33,34,39).
What are the key properties of 6-[4-(2-methylsulfonylphenyl)phenyl]-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
6-[4-(2-methylsulfonylphenyl)phenyl]-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one has a molecular weight of 594.58 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-methylsulfonylphenyl)phenyl]-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is sourced from PubChem (CID 135740055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).