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

C18H15F3N4O2S — CID 136951669

IUPAC4-hydroxy-3-[1-(2-phenyl-1,3-thiazol-4-yl)ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESCC(c1csc(-c2ccccc2)n1)c1[nH]nc2c1C(O)(C(F)(F)F)CC(=O)N2
InChIInChI=1S/C18H15F3N4O2S/c1-9(11-8-28-16(22-11)10-5-3-2-4-6-10)14-13-15(25-24-14)23-12(26)7-17(13,27)18(19,20)21/h2-6,8-9,27H,7H2,1H3,(H2,23,24,25,26)
InChIKeyPZBVRFRCKYJHSQ-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.78
Rot. Bonds3

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

4-hydroxy-3-[1-(2-phenyl-1,3-thiazol-4-yl)ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 136951669) has the molecular formula C18H15F3N4O2S and a molecular weight of 408.41 g/mol. Its IUPAC name is 4-hydroxy-3-[1-(2-phenyl-1,3-thiazol-4-yl)ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-hydroxy-3-[1-(2-phenyl-1,3-thiazol-4-yl)ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
PubChem CID136951669
Molecular FormulaC18H15F3N4O2S
Molecular Weight408.41 g/mol
Exact Mass408.09
IUPAC Name4-hydroxy-3-[1-(2-phenyl-1,3-thiazol-4-yl)ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESCC(c1csc(-c2ccccc2)n1)c1[nH]nc2c1C(O)(C(F)(F)F)CC(=O)N2
InChIInChI=1S/C18H15F3N4O2S/c1-9(11-8-28-16(22-11)10-5-3-2-4-6-10)14-13-15(25-24-14)23-12(26)7-17(13,27)18(19,20)21/h2-6,8-9,27H,7H2,1H3,(H2,23,24,25,26)
InChIKeyPZBVRFRCKYJHSQ-UHFFFAOYSA-N
XLogP3.78
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[1-(2-phenyl-1,3-thiazol-4-yl)ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 4-hydroxy-3-[1-(2-phenyl-1,3-thiazol-4-yl)ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (CID 136951669) is 4-hydroxy-3-[1-(2-phenyl-1,3-thiazol-4-yl)ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 4-hydroxy-3-[1-(2-phenyl-1,3-thiazol-4-yl)ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 4-hydroxy-3-[1-(2-phenyl-1,3-thiazol-4-yl)ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is CC(c1csc(-c2ccccc2)n1)c1[nH]nc2c1C(O)(C(F)(F)F)CC(=O)N2.
What is the InChIKey of 4-hydroxy-3-[1-(2-phenyl-1,3-thiazol-4-yl)ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The InChIKey is PZBVRFRCKYJHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2S/c1-9(11-8-28-16(22-11)10-5-3-2-4-6-10)14-13-15(25-24-14)23-12(26)7-17(13,27)18(19,20)21/h2-6,8-9,27H,7H2,1H3,(H2,23,24,25,26).
What are the key properties of 4-hydroxy-3-[1-(2-phenyl-1,3-thiazol-4-yl)ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
4-hydroxy-3-[1-(2-phenyl-1,3-thiazol-4-yl)ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 408.41 g/mol, XLogP of 3.78, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[1-(2-phenyl-1,3-thiazol-4-yl)ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136951669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).