2-tert-butyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione

C11H12F3N3S — CID 82270140

IUPAC2-tert-butyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCC(C)(C)c1cc2nc(C(F)(F)F)cc(=S)n2[nH]1
InChIInChI=1S/C11H12F3N3S/c1-10(2,3)6-4-8-15-7(11(12,13)14)5-9(18)17(8)16-6/h4-5,16H,1-3H3
InChIKeyYMGCGIUJMQLIHS-UHFFFAOYSA-N
MW275.30 g/mol
LogP3.71
Rot. Bonds

About 2-tert-butyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione

2-tert-butyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione (PubChem CID 82270140) has the molecular formula C11H12F3N3S and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-tert-butyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione.

Molecular Properties

Compound Name2-tert-butyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
PubChem CID82270140
Molecular FormulaC11H12F3N3S
Molecular Weight275.30 g/mol
Exact Mass275.07
IUPAC Name2-tert-butyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCC(C)(C)c1cc2nc(C(F)(F)F)cc(=S)n2[nH]1
InChIInChI=1S/C11H12F3N3S/c1-10(2,3)6-4-8-15-7(11(12,13)14)5-9(18)17(8)16-6/h4-5,16H,1-3H3
InChIKeyYMGCGIUJMQLIHS-UHFFFAOYSA-N
XLogP3.71
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270038
5-ethyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270077
5-propyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270111
2-methyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270138
2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270139
2-cyclopropyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270141
2-pentan-3-yl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270145
2-ethyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270149
5,6-dimethyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270165
11-(Trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
CID 82270199
2-ethyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 70405325
5-methyl-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270035

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The IUPAC name of 2-tert-butyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione (CID 82270140) is 2-tert-butyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione.
What is the SMILES notation for 2-tert-butyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The canonical SMILES for 2-tert-butyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione is CC(C)(C)c1cc2nc(C(F)(F)F)cc(=S)n2[nH]1.
What is the InChIKey of 2-tert-butyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The InChIKey is YMGCGIUJMQLIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3S/c1-10(2,3)6-4-8-15-7(11(12,13)14)5-9(18)17(8)16-6/h4-5,16H,1-3H3.
What are the key properties of 2-tert-butyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
2-tert-butyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione has a molecular weight of 275.30 g/mol, XLogP of 3.71, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione is sourced from PubChem (CID 82270140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).