3-methyl-1-phenyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione

C13H9F3N4S — CID 135783052

IUPAC3-methyl-1-phenyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione
SMILESCc1nn(-c2ccccc2)c2[nH]c(C(F)(F)F)nc(=S)c12
InChIInChI=1S/C13H9F3N4S/c1-7-9-10(17-12(13(14,15)16)18-11(9)21)20(19-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,17,18,21)
InChIKeyQNGJWRCFQMSUFB-UHFFFAOYSA-N
MW310.30 g/mol
LogP3.81
Rot. Bonds1

About 3-methyl-1-phenyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione

3-methyl-1-phenyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione (PubChem CID 135783052) has the molecular formula C13H9F3N4S and a molecular weight of 310.30 g/mol. Its IUPAC name is 3-methyl-1-phenyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name3-methyl-1-phenyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione
PubChem CID135783052
Molecular FormulaC13H9F3N4S
Molecular Weight310.30 g/mol
Exact Mass310.05
IUPAC Name3-methyl-1-phenyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione
SMILESCc1nn(-c2ccccc2)c2[nH]c(C(F)(F)F)nc(=S)c12
InChIInChI=1S/C13H9F3N4S/c1-7-9-10(17-12(13(14,15)16)18-11(9)21)20(19-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,17,18,21)
InChIKeyQNGJWRCFQMSUFB-UHFFFAOYSA-N
XLogP3.81
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 53.81
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-Amino-3-methyl-1-phenylpyrazole
CID 70801
ML297
CID 56642816
3-Methyl-1-(2-methylphenyl)-1H-pyrazol-5-amine
CID 775688
1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4-thiol
CID 135408736
5-Amino-4-cyano-1-phenyl-1H-pyrazole-3-acetonitrile
CID 81585
3-methyl-1-(3-methylphenyl)-1H-pyrazol-5-amine
CID 936840
1H-Pyrazol-5-amine, 3-methyl-1-(4-methylphenyl)-
CID 112855
1-Phenyl-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine-6-ol
CID 135491988
4-fluoro-N-methyl-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzene-1-carboximidamide
CID 2322836
5-amino-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile
CID 219858
1-(4-fluorophenyl)-3-methyl-1H-pyrazol-5-amine
CID 2380354
N'-cyclopropyl-2-fluoro-N-(5-methyl-2-phenylpyrazol-3-yl)benzenecarboximidamide
CID 2323945

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The IUPAC name of 3-methyl-1-phenyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione (CID 135783052) is 3-methyl-1-phenyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione.
What is the SMILES notation for 3-methyl-1-phenyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The canonical SMILES for 3-methyl-1-phenyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione is Cc1nn(-c2ccccc2)c2[nH]c(C(F)(F)F)nc(=S)c12.
What is the InChIKey of 3-methyl-1-phenyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The InChIKey is QNGJWRCFQMSUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4S/c1-7-9-10(17-12(13(14,15)16)18-11(9)21)20(19-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,17,18,21).
What are the key properties of 3-methyl-1-phenyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
3-methyl-1-phenyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione has a molecular weight of 310.30 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione is sourced from PubChem (CID 135783052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).