3-methyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione

C8H6F3N3S — CID 162574084

IUPAC3-methyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCc1c[nH]n2c(=S)cc(C(F)(F)F)nc12
InChIInChI=1S/C8H6F3N3S/c1-4-3-12-14-6(15)2-5(8(9,10)11)13-7(4)14/h2-3,12H,1H3
InChIKeyJLGNWFKOUWPSQK-UHFFFAOYSA-N
MW233.22 g/mol
LogP2.72
Rot. Bonds

About 3-methyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione

3-methyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione (PubChem CID 162574084) has the molecular formula C8H6F3N3S and a molecular weight of 233.22 g/mol. Its IUPAC name is 3-methyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione.

Molecular Properties

Compound Name3-methyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
PubChem CID162574084
Molecular FormulaC8H6F3N3S
Molecular Weight233.22 g/mol
Exact Mass233.02
IUPAC Name3-methyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCc1c[nH]n2c(=S)cc(C(F)(F)F)nc12
InChIInChI=1S/C8H6F3N3S/c1-4-3-12-14-6(15)2-5(8(9,10)11)13-7(4)14/h2-3,12H,1H3
InChIKeyJLGNWFKOUWPSQK-UHFFFAOYSA-N
XLogP2.72
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The IUPAC name of 3-methyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione (CID 162574084) is 3-methyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione.
What is the SMILES notation for 3-methyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The canonical SMILES for 3-methyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione is Cc1c[nH]n2c(=S)cc(C(F)(F)F)nc12.
What is the InChIKey of 3-methyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The InChIKey is JLGNWFKOUWPSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3S/c1-4-3-12-14-6(15)2-5(8(9,10)11)13-7(4)14/h2-3,12H,1H3.
What are the key properties of 3-methyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
3-methyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione has a molecular weight of 233.22 g/mol, XLogP of 2.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione is sourced from PubChem (CID 162574084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).