2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione

C11H10F3N3S — CID 82270230

IUPAC2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione
SMILESFC(F)(F)c1cc2nc3c(c(=S)n2[nH]1)CCCC3
InChIInChI=1S/C11H10F3N3S/c12-11(13,14)8-5-9-15-7-4-2-1-3-6(7)10(18)17(9)16-8/h5,16H,1-4H2
InChIKeyDDPWHVBDWACZOP-UHFFFAOYSA-N
MW273.28 g/mol
LogP3.29
Rot. Bonds

About 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione

2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione (PubChem CID 82270230) has the molecular formula C11H10F3N3S and a molecular weight of 273.28 g/mol. Its IUPAC name is 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione.

Molecular Properties

Compound Name2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione
PubChem CID82270230
Molecular FormulaC11H10F3N3S
Molecular Weight273.28 g/mol
Exact Mass273.05
IUPAC Name2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione
SMILESFC(F)(F)c1cc2nc3c(c(=S)n2[nH]1)CCCC3
InChIInChI=1S/C11H10F3N3S/c12-11(13,14)8-5-9-15-7-4-2-1-3-6(7)10(18)17(9)16-8/h5,16H,1-4H2
InChIKeyDDPWHVBDWACZOP-UHFFFAOYSA-N
XLogP3.29
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 53.29
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

2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazoline-9-thione
CID 22159300
2-cyclohexyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270143
11-(Trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
CID 82270199
11-Methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
CID 82270195
11-Tert-butyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
CID 82270197
11-Ethyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
CID 82270206
2-methyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione
CID 82270226
2-propan-2-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione
CID 82270227
2-tert-butyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione
CID 82270228
2-cyclopropyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione
CID 82270229
2-pentan-3-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione
CID 82270233
2-cyclobutyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione
CID 82270234

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione?
The IUPAC name of 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione (CID 82270230) is 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione.
What is the SMILES notation for 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione?
The canonical SMILES for 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione is FC(F)(F)c1cc2nc3c(c(=S)n2[nH]1)CCCC3.
What is the InChIKey of 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione?
The InChIKey is DDPWHVBDWACZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3S/c12-11(13,14)8-5-9-15-7-4-2-1-3-6(7)10(18)17(9)16-8/h5,16H,1-4H2.
What are the key properties of 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione?
2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione has a molecular weight of 273.28 g/mol, XLogP of 3.29, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione is sourced from PubChem (CID 82270230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).