2-(butoxymethyl)-6-[5-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]-[1,3]thiazolo[5,4-b]pyridine

C15H17F3N4OS — CID 90154001

IUPAC2-(butoxymethyl)-6-[5-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]-[1,3]thiazolo[5,4-b]pyridine
SMILESCCCCOCc1nc2cc(C3(C(F)(F)F)CCN=N3)cnc2s1
InChIInChI=1S/C15H17F3N4OS/c1-2-3-6-23-9-12-21-11-7-10(8-19-13(11)24-12)14(15(16,17)18)4-5-20-22-14/h7-8H,2-6,9H2,1H3
InChIKeyKQDHFAIJOUSSCT-UHFFFAOYSA-N
MW358.39 g/mol
LogP4.62
Rot. Bonds6

About 2-(butoxymethyl)-6-[5-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]-[1,3]thiazolo[5,4-b]pyridine

2-(butoxymethyl)-6-[5-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]-[1,3]thiazolo[5,4-b]pyridine (PubChem CID 90154001) has the molecular formula C15H17F3N4OS and a molecular weight of 358.39 g/mol. Its IUPAC name is 2-(butoxymethyl)-6-[5-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]-[1,3]thiazolo[5,4-b]pyridine.

Molecular Properties

Compound Name2-(butoxymethyl)-6-[5-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]-[1,3]thiazolo[5,4-b]pyridine
PubChem CID90154001
Molecular FormulaC15H17F3N4OS
Molecular Weight358.39 g/mol
Exact Mass358.11
IUPAC Name2-(butoxymethyl)-6-[5-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]-[1,3]thiazolo[5,4-b]pyridine
SMILESCCCCOCc1nc2cc(C3(C(F)(F)F)CCN=N3)cnc2s1
InChIInChI=1S/C15H17F3N4OS/c1-2-3-6-23-9-12-21-11-7-10(8-19-13(11)24-12)14(15(16,17)18)4-5-20-22-14/h7-8H,2-6,9H2,1H3
InChIKeyKQDHFAIJOUSSCT-UHFFFAOYSA-N
XLogP4.62
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(butoxymethyl)-6-[5-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]-[1,3]thiazolo[5,4-b]pyridine?
The IUPAC name of 2-(butoxymethyl)-6-[5-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]-[1,3]thiazolo[5,4-b]pyridine (CID 90154001) is 2-(butoxymethyl)-6-[5-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]-[1,3]thiazolo[5,4-b]pyridine.
What is the SMILES notation for 2-(butoxymethyl)-6-[5-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]-[1,3]thiazolo[5,4-b]pyridine?
The canonical SMILES for 2-(butoxymethyl)-6-[5-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]-[1,3]thiazolo[5,4-b]pyridine is CCCCOCc1nc2cc(C3(C(F)(F)F)CCN=N3)cnc2s1.
What is the InChIKey of 2-(butoxymethyl)-6-[5-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]-[1,3]thiazolo[5,4-b]pyridine?
The InChIKey is KQDHFAIJOUSSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4OS/c1-2-3-6-23-9-12-21-11-7-10(8-19-13(11)24-12)14(15(16,17)18)4-5-20-22-14/h7-8H,2-6,9H2,1H3.
What are the key properties of 2-(butoxymethyl)-6-[5-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]-[1,3]thiazolo[5,4-b]pyridine?
2-(butoxymethyl)-6-[5-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]-[1,3]thiazolo[5,4-b]pyridine has a molecular weight of 358.39 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxymethyl)-6-[5-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]-[1,3]thiazolo[5,4-b]pyridine is sourced from PubChem (CID 90154001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).