2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione

C12H12F3N3OS — CID 82270148

IUPAC2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESFC(F)(F)c1cc(=S)n2[nH]c(C3CCOCC3)cc2n1
InChIInChI=1S/C12H12F3N3OS/c13-12(14,15)9-6-11(20)18-10(16-9)5-8(17-18)7-1-3-19-4-2-7/h5-7,17H,1-4H2
InChIKeyBOYCQRXENYGJJN-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.30
Rot. Bonds1

About 2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione

2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione (PubChem CID 82270148) has the molecular formula C12H12F3N3OS and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione.

Molecular Properties

Compound Name2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
PubChem CID82270148
Molecular FormulaC12H12F3N3OS
Molecular Weight303.31 g/mol
Exact Mass303.07
IUPAC Name2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESFC(F)(F)c1cc(=S)n2[nH]c(C3CCOCC3)cc2n1
InChIInChI=1S/C12H12F3N3OS/c13-12(14,15)9-6-11(20)18-10(16-9)5-8(17-18)7-1-3-19-4-2-7/h5-7,17H,1-4H2
InChIKeyBOYCQRXENYGJJN-UHFFFAOYSA-N
XLogP3.30
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270044
5-ethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270083
2-(oxan-4-yl)-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270117
5,6-dimethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270171
11-(Oxan-4-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
CID 82270205
2-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione
CID 82270236

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The IUPAC name of 2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione (CID 82270148) is 2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione.
What is the SMILES notation for 2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The canonical SMILES for 2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione is FC(F)(F)c1cc(=S)n2[nH]c(C3CCOCC3)cc2n1.
What is the InChIKey of 2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The InChIKey is BOYCQRXENYGJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3OS/c13-12(14,15)9-6-11(20)18-10(16-9)5-8(17-18)7-1-3-19-4-2-7/h5-7,17H,1-4H2.
What are the key properties of 2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione has a molecular weight of 303.31 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione is sourced from PubChem (CID 82270148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).