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

C12H14F3N3S — CID 82270145

IUPAC2-pentan-3-yl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCCC(CC)c1cc2nc(C(F)(F)F)cc(=S)n2[nH]1
InChIInChI=1S/C12H14F3N3S/c1-3-7(4-2)8-5-10-16-9(12(13,14)15)6-11(19)18(10)17-8/h5-7,17H,3-4H2,1-2H3
InChIKeyKLQRSMJXCMIZCM-UHFFFAOYSA-N
MW289.33 g/mol
LogP4.31
Rot. Bonds3

About 2-pentan-3-yl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione

2-pentan-3-yl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione (PubChem CID 82270145) has the molecular formula C12H14F3N3S and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-pentan-3-yl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione.

Molecular Properties

Compound Name2-pentan-3-yl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
PubChem CID82270145
Molecular FormulaC12H14F3N3S
Molecular Weight289.33 g/mol
Exact Mass289.09
IUPAC Name2-pentan-3-yl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCCC(CC)c1cc2nc(C(F)(F)F)cc(=S)n2[nH]1
InChIInChI=1S/C12H14F3N3S/c1-3-7(4-2)8-5-10-16-9(12(13,14)15)6-11(19)18(10)17-8/h5-7,17H,3-4H2,1-2H3
InChIKeyKLQRSMJXCMIZCM-UHFFFAOYSA-N
XLogP4.31
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 54.31
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-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-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-cyclohexyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270143
2-cyclobutyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270146
2-cyclopentyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270147
2-ethyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270149
11-(Trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
CID 82270199
5-methyl-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270035
2-cyclopropyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270037

Frequently Asked Questions

What is the IUPAC name of 2-pentan-3-yl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The IUPAC name of 2-pentan-3-yl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione (CID 82270145) is 2-pentan-3-yl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione.
What is the SMILES notation for 2-pentan-3-yl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The canonical SMILES for 2-pentan-3-yl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione is CCC(CC)c1cc2nc(C(F)(F)F)cc(=S)n2[nH]1.
What is the InChIKey of 2-pentan-3-yl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The InChIKey is KLQRSMJXCMIZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3S/c1-3-7(4-2)8-5-10-16-9(12(13,14)15)6-11(19)18(10)17-8/h5-7,17H,3-4H2,1-2H3.
What are the key properties of 2-pentan-3-yl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
2-pentan-3-yl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione has a molecular weight of 289.33 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentan-3-yl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione is sourced from PubChem (CID 82270145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).