(2-tert-butyl-1,3-thiazol-5-yl)methyl 1-methyl-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine-5-carboxylate

C17H17F3N4O2S — CID 166273161

IUPAC(2-tert-butyl-1,3-thiazol-5-yl)methyl 1-methyl-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCn1nc(C(F)(F)F)c2cc(C(=O)OCc3cnc(C(C)(C)C)s3)cnc21
InChIInChI=1S/C17H17F3N4O2S/c1-16(2,3)15-22-7-10(27-15)8-26-14(25)9-5-11-12(17(18,19)20)23-24(4)13(11)21-6-9/h5-7H,8H2,1-4H3
InChIKeyLFNXZYSFTWQEFK-UHFFFAOYSA-N
MW398.41 g/mol
LogP4.10
Rot. Bonds3

About (2-tert-butyl-1,3-thiazol-5-yl)methyl 1-methyl-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine-5-carboxylate

(2-tert-butyl-1,3-thiazol-5-yl)methyl 1-methyl-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 166273161) has the molecular formula C17H17F3N4O2S and a molecular weight of 398.41 g/mol. Its IUPAC name is (2-tert-butyl-1,3-thiazol-5-yl)methyl 1-methyl-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name(2-tert-butyl-1,3-thiazol-5-yl)methyl 1-methyl-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine-5-carboxylate
PubChem CID166273161
Molecular FormulaC17H17F3N4O2S
Molecular Weight398.41 g/mol
Exact Mass398.10
IUPAC Name(2-tert-butyl-1,3-thiazol-5-yl)methyl 1-methyl-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCn1nc(C(F)(F)F)c2cc(C(=O)OCc3cnc(C(C)(C)C)s3)cnc21
InChIInChI=1S/C17H17F3N4O2S/c1-16(2,3)15-22-7-10(27-15)8-26-14(25)9-5-11-12(17(18,19)20)23-24(4)13(11)21-6-9/h5-7H,8H2,1-4H3
InChIKeyLFNXZYSFTWQEFK-UHFFFAOYSA-N
XLogP4.10
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-1,3-thiazol-5-yl)methyl 1-methyl-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine-5-carboxylate?
The IUPAC name of (2-tert-butyl-1,3-thiazol-5-yl)methyl 1-methyl-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine-5-carboxylate (CID 166273161) is (2-tert-butyl-1,3-thiazol-5-yl)methyl 1-methyl-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for (2-tert-butyl-1,3-thiazol-5-yl)methyl 1-methyl-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for (2-tert-butyl-1,3-thiazol-5-yl)methyl 1-methyl-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine-5-carboxylate is Cn1nc(C(F)(F)F)c2cc(C(=O)OCc3cnc(C(C)(C)C)s3)cnc21.
What is the InChIKey of (2-tert-butyl-1,3-thiazol-5-yl)methyl 1-methyl-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine-5-carboxylate?
The InChIKey is LFNXZYSFTWQEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2S/c1-16(2,3)15-22-7-10(27-15)8-26-14(25)9-5-11-12(17(18,19)20)23-24(4)13(11)21-6-9/h5-7H,8H2,1-4H3.
What are the key properties of (2-tert-butyl-1,3-thiazol-5-yl)methyl 1-methyl-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine-5-carboxylate?
(2-tert-butyl-1,3-thiazol-5-yl)methyl 1-methyl-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine-5-carboxylate has a molecular weight of 398.41 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-1,3-thiazol-5-yl)methyl 1-methyl-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 166273161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).