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

C9H8F3N3S — CID 82270149

IUPAC2-ethyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCCc1cc2nc(C(F)(F)F)cc(=S)n2[nH]1
InChIInChI=1S/C9H8F3N3S/c1-2-5-3-7-13-6(9(10,11)12)4-8(16)15(7)14-5/h3-4,14H,2H2,1H3
InChIKeyKZJMBKXQXTYWCH-UHFFFAOYSA-N
MW247.24 g/mol
LogP2.97
Rot. Bonds1

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

2-ethyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione (PubChem CID 82270149) has the molecular formula C9H8F3N3S and a molecular weight of 247.24 g/mol. Its IUPAC name is 2-ethyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione.

Molecular Properties

Compound Name2-ethyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
PubChem CID82270149
Molecular FormulaC9H8F3N3S
Molecular Weight247.24 g/mol
Exact Mass247.04
IUPAC Name2-ethyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCCc1cc2nc(C(F)(F)F)cc(=S)n2[nH]1
InChIInChI=1S/C9H8F3N3S/c1-2-5-3-7-13-6(9(10,11)12)4-8(16)15(7)14-5/h3-4,14H,2H2,1H3
InChIKeyKZJMBKXQXTYWCH-UHFFFAOYSA-N
XLogP2.97
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 52.97
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-tert-butyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270140
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-cyclobutyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270146
5,6-dimethyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270165
2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 14852631
5-Ethylpyrazolo[1,5-a]pyrimidine-7-thiol
CID 19975807

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The IUPAC name of 2-ethyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione (CID 82270149) is 2-ethyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione.
What is the SMILES notation for 2-ethyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The canonical SMILES for 2-ethyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione is CCc1cc2nc(C(F)(F)F)cc(=S)n2[nH]1.
What is the InChIKey of 2-ethyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The InChIKey is KZJMBKXQXTYWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3S/c1-2-5-3-7-13-6(9(10,11)12)4-8(16)15(7)14-5/h3-4,14H,2H2,1H3.
What are the key properties of 2-ethyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
2-ethyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione has a molecular weight of 247.24 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione is sourced from PubChem (CID 82270149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).