3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one

C19H18F3N5O2S — CID 136951058

IUPAC3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESO=C1CC(O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3nc4ccccc4s3)CC2)N1
InChIInChI=1S/C19H18F3N5O2S/c20-19(21,22)18(29)9-13(28)24-16-14(18)15(25-26-16)10-5-7-27(8-6-10)17-23-11-3-1-2-4-12(11)30-17/h1-4,10,29H,5-9H2,(H2,24,25,26,28)
InChIKeyHZOYRKHBRKHQSX-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.50
Rot. Bonds2

About 3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one

3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 136951058) has the molecular formula C19H18F3N5O2S and a molecular weight of 437.45 g/mol. Its IUPAC name is 3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
PubChem CID136951058
Molecular FormulaC19H18F3N5O2S
Molecular Weight437.45 g/mol
Exact Mass437.11
IUPAC Name3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESO=C1CC(O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3nc4ccccc4s3)CC2)N1
InChIInChI=1S/C19H18F3N5O2S/c20-19(21,22)18(29)9-13(28)24-16-14(18)15(25-26-16)10-5-7-27(8-6-10)17-23-11-3-1-2-4-12(11)30-17/h1-4,10,29H,5-9H2,(H2,24,25,26,28)
InChIKeyHZOYRKHBRKHQSX-UHFFFAOYSA-N
XLogP3.50
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951018
4-hydroxy-3-(1-quinolin-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951049
4-hydroxy-3-[1-(5-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951061
4-hydroxy-3-[1-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951085
1-(1,3-Benzothiazol-2-YL)-4-(4-fluorophenyl)-3-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-B]pyridin-6-one
CID 135893151
1-(1,3-Benzothiazol-2-YL)-4-(3-fluorophenyl)-3-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-B]pyridin-6-one
CID 135893152
1-(1,3-benzothiazol-2-yl)-4-(2-fluorophenyl)-3-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one
CID 135893157
1-(1,3-Benzothiazol-2-YL)-4-(2,3-difluorophenyl)-3-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-B]pyridin-6-one
CID 135893158
1-(1,3-Benzothiazol-2-YL)-4-(2,5-difluorophenyl)-3-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-B]pyridin-6-one
CID 135893160
1-(1,3-Benzothiazol-2-YL)-4-(3,5-difluorophenyl)-3-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-B]pyridin-6-one
CID 135893161
1-(1,3-Benzothiazol-2-YL)-4-(4-hydroxyphenyl)-3-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-B]pyridin-6-one
CID 135893128
1-(1,3-Benzothiazol-2-YL)-4-(3-hydroxyphenyl)-3-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-B]pyridin-6-one
CID 135893167

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (CID 136951058) is 3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is O=C1CC(O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3nc4ccccc4s3)CC2)N1.
What is the InChIKey of 3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The InChIKey is HZOYRKHBRKHQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O2S/c20-19(21,22)18(29)9-13(28)24-16-14(18)15(25-26-16)10-5-7-27(8-6-10)17-23-11-3-1-2-4-12(11)30-17/h1-4,10,29H,5-9H2,(H2,24,25,26,28).
What are the key properties of 3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 437.45 g/mol, XLogP of 3.50, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136951058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).