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

C9H8F3N3S — CID 82270077

IUPAC5-ethyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCCc1cc(=S)n2[nH]c(C(F)(F)F)cc2n1
InChIInChI=1S/C9H8F3N3S/c1-2-5-3-8(16)15-7(13-5)4-6(14-15)9(10,11)12/h3-4,14H,2H2,1H3
InChIKeyVKLHOSIIOHZELQ-UHFFFAOYSA-N
MW247.24 g/mol
LogP2.97
Rot. Bonds1

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

5-ethyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione (PubChem CID 82270077) has the molecular formula C9H8F3N3S and a molecular weight of 247.24 g/mol. Its IUPAC name is 5-ethyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione.

Molecular Properties

Compound Name5-ethyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
PubChem CID82270077
Molecular FormulaC9H8F3N3S
Molecular Weight247.24 g/mol
Exact Mass247.04
IUPAC Name5-ethyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCCc1cc(=S)n2[nH]c(C(F)(F)F)cc2n1
InChIInChI=1S/C9H8F3N3S/c1-2-5-3-8(16)15-7(13-5)4-6(14-15)9(10,11)12/h3-4,14H,2H2,1H3
InChIKeyVKLHOSIIOHZELQ-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-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
2,5-bis(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270142
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
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 5-ethyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The IUPAC name of 5-ethyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione (CID 82270077) is 5-ethyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione.
What is the SMILES notation for 5-ethyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The canonical SMILES for 5-ethyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione is CCc1cc(=S)n2[nH]c(C(F)(F)F)cc2n1.
What is the InChIKey of 5-ethyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The InChIKey is VKLHOSIIOHZELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3S/c1-2-5-3-8(16)15-7(13-5)4-6(14-15)9(10,11)12/h3-4,14H,2H2,1H3.
What are the key properties of 5-ethyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
5-ethyl-2-(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 5-ethyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione is sourced from PubChem (CID 82270077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).