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

C27H22F3N3O4S — CID 23646184

IUPAC1-(4-methoxyphenyl)-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)cc1
InChIInChI=1S/C27H22F3N3O4S/c1-37-20-13-11-19(12-14-20)33-24-22(25(31-33)27(28,29)30)15-16-32(26(24)34)18-9-7-17(8-10-18)21-5-3-4-6-23(21)38(2,35)36/h3-14H,15-16H2,1-2H3
InChIKeySTFFBDBZIZWAQU-UHFFFAOYSA-N
MW541.55 g/mol
LogP5.17
Rot. Bonds5

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

1-(4-methoxyphenyl)-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (PubChem CID 23646184) has the molecular formula C27H22F3N3O4S and a molecular weight of 541.55 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
PubChem CID23646184
Molecular FormulaC27H22F3N3O4S
Molecular Weight541.55 g/mol
Exact Mass541.13
IUPAC Name1-(4-methoxyphenyl)-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)cc1
InChIInChI=1S/C27H22F3N3O4S/c1-37-20-13-11-19(12-14-20)33-24-22(25(31-33)27(28,29)30)15-16-32(26(24)34)18-9-7-17(8-10-18)21-5-3-4-6-23(21)38(2,35)36/h3-14H,15-16H2,1-2H3
InChIKeySTFFBDBZIZWAQU-UHFFFAOYSA-N
XLogP5.17
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.55
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methoxyphenyl)-6-(4-{2-[(methylamino)methyl]phenyl}phenyl)-7-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxamide
CID 10116752
6-(4-{2-[(dimethylamino)methyl]phenyl}phenyl)-1-(4-methoxyphenyl)-7-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxamide
CID 10117541
6-{4-[2-(aminomethyl)phenyl]phenyl}-1-(4-methoxyphenyl)-7-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxamide
CID 10139899
6-(4-{2-[(dimethylamino)methyl]phenyl}phenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
CID 10208201
2-[6-(2'-Methanesulfonyl-biphenyl-4-yl)-7-oxo-3-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[3,4-c]pyridin-1-yl]-5-methoxy-benzamide
CID 23646185
2-{6-[4-(2-methanesulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-1-yl}-5-methoxybenzene-1-sulfonamide
CID 23646186
1-(4-methoxyphenyl)-6-(4-(1-(pyrrolidin-1-ylmethyl)cyclopropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one
CID 24836819
Pyrazole-based inhibitor containing N-arylpiperidiny, 16a
CID 16664096
6-[4-(2-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)phenyl]-3-methanesulfonyl-1-(4-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
CID 23636240
6-(4-{2-[(diethylamino)methyl]phenyl}phenyl)-1-(4-methoxyphenyl)-7-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxamide
CID 23636369
1-(4-methoxyphenyl)-7-oxo-6-{4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl}-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxamide
CID 23636370
1-(2-amino-4-methoxyphenyl)-6-[4-(2-methanesulfonylphenyl)phenyl]-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
CID 23646187

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
The IUPAC name of 1-(4-methoxyphenyl)-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (CID 23646184) is 1-(4-methoxyphenyl)-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
The canonical SMILES for 1-(4-methoxyphenyl)-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
The InChIKey is STFFBDBZIZWAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O4S/c1-37-20-13-11-19(12-14-20)33-24-22(25(31-33)27(28,29)30)15-16-32(26(24)34)18-9-7-17(8-10-18)21-5-3-4-6-23(21)38(2,35)36/h3-14H,15-16H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
1-(4-methoxyphenyl)-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one has a molecular weight of 541.55 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-6-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is sourced from PubChem (CID 23646184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).