2-[2-butylsulfanyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole

C14H13F3N4S2 — CID 135300460

IUPAC2-[2-butylsulfanyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole
SMILESCCCCSc1cc2nc(-c3nccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C14H13F3N4S2/c1-2-3-5-22-12-8-11-19-9(13-18-4-6-23-13)7-10(14(15,16)17)21(11)20-12/h4,6-8H,2-3,5H2,1H3
InChIKeyQJGNTFZFUBKEDT-UHFFFAOYSA-N
MW358.41 g/mol
LogP4.76
Rot. Bonds5

About 2-[2-butylsulfanyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole

2-[2-butylsulfanyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole (PubChem CID 135300460) has the molecular formula C14H13F3N4S2 and a molecular weight of 358.41 g/mol. Its IUPAC name is 2-[2-butylsulfanyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[2-butylsulfanyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole
PubChem CID135300460
Molecular FormulaC14H13F3N4S2
Molecular Weight358.41 g/mol
Exact Mass358.05
IUPAC Name2-[2-butylsulfanyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole
SMILESCCCCSc1cc2nc(-c3nccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C14H13F3N4S2/c1-2-3-5-22-12-8-11-19-9(13-18-4-6-23-13)7-10(14(15,16)17)21(11)20-12/h4,6-8H,2-3,5H2,1H3
InChIKeyQJGNTFZFUBKEDT-UHFFFAOYSA-N
XLogP4.76
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 54.76
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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Related Compounds

2-[7-(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)imidazo[1,2-a]pyrimidin-2-yl]-1,3-thiazole
CID 129051755
5-[6-[4-(Trifluoromethyl)pyrimidin-2-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole
CID 71579008
2-[2-Butylsulfinyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole
CID 135300264
2-[2-Cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole
CID 2823381
2-[2-Thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole
CID 2823482
2-[2-Butylsulfinyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole
CID 135300265
5-ethyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 70711262
2-[2-Methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole
CID 2823397
N-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine
CID 77093229
2-(Fluoromethyl)-4-(4-pyrazolo[1,5-a]pyrimidin-5-ylbut-1-ynyl)-1,3-thiazole
CID 46219024
6-(3-Thiazol-2-yl-5-trifluoromethyl-pyrazol-1-yl)-pyridazin-3-ylamine
CID 57861947
2-(Fluoromethyl)-4-[4-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)but-1-ynyl]-1,3-thiazole
CID 68607179

Frequently Asked Questions

What is the IUPAC name of 2-[2-butylsulfanyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole?
The IUPAC name of 2-[2-butylsulfanyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole (CID 135300460) is 2-[2-butylsulfanyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole.
What is the SMILES notation for 2-[2-butylsulfanyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole?
The canonical SMILES for 2-[2-butylsulfanyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole is CCCCSc1cc2nc(-c3nccs3)cc(C(F)(F)F)n2n1.
What is the InChIKey of 2-[2-butylsulfanyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole?
The InChIKey is QJGNTFZFUBKEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4S2/c1-2-3-5-22-12-8-11-19-9(13-18-4-6-23-13)7-10(14(15,16)17)21(11)20-12/h4,6-8H,2-3,5H2,1H3.
What are the key properties of 2-[2-butylsulfanyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole?
2-[2-butylsulfanyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole has a molecular weight of 358.41 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-butylsulfanyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole is sourced from PubChem (CID 135300460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).