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

C19H15F3N4OS — CID 135526339

IUPAC3-methyl-1-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(CCc2nc(-c3ccccc3)cs2)c2[nH]c(=O)cc(C(F)(F)F)c12
InChIInChI=1S/C19H15F3N4OS/c1-11-17-13(19(20,21)22)9-15(27)24-18(17)26(25-11)8-7-16-23-14(10-28-16)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,24,27)
InChIKeyCSUWSVLWWBBWOU-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.42
Rot. Bonds4

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

3-methyl-1-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135526339) has the molecular formula C19H15F3N4OS and a molecular weight of 404.42 g/mol. Its IUPAC name is 3-methyl-1-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-methyl-1-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135526339
Molecular FormulaC19H15F3N4OS
Molecular Weight404.42 g/mol
Exact Mass404.09
IUPAC Name3-methyl-1-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(CCc2nc(-c3ccccc3)cs2)c2[nH]c(=O)cc(C(F)(F)F)c12
InChIInChI=1S/C19H15F3N4OS/c1-11-17-13(19(20,21)22)9-15(27)24-18(17)26(25-11)8-7-16-23-14(10-28-16)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,24,27)
InChIKeyCSUWSVLWWBBWOU-UHFFFAOYSA-N
XLogP4.42
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 3-methyl-1-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one (CID 135526339) is 3-methyl-1-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 3-methyl-1-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 3-methyl-1-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(CCc2nc(-c3ccccc3)cs2)c2[nH]c(=O)cc(C(F)(F)F)c12.
What is the InChIKey of 3-methyl-1-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is CSUWSVLWWBBWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4OS/c1-11-17-13(19(20,21)22)9-15(27)24-18(17)26(25-11)8-7-16-23-14(10-28-16)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,24,27).
What are the key properties of 3-methyl-1-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one?
3-methyl-1-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 404.42 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135526339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).