1-phenyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione

C11H8N4S — CID 135408736

IUPAC1-phenyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione
SMILESS=c1nc[nH]c2c1cnn2-c1ccccc1
InChIInChI=1S/C11H8N4S/c16-11-9-6-14-15(10(9)12-7-13-11)8-4-2-1-3-5-8/h1-7H,(H,12,13,16)
InChIKeyZWJJSSALBGCODZ-UHFFFAOYSA-N
MW228.28 g/mol
LogP2.48
Rot. Bonds1

About 1-phenyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione

1-phenyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione (PubChem CID 135408736) has the molecular formula C11H8N4S and a molecular weight of 228.28 g/mol. Its IUPAC name is 1-phenyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name1-phenyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione
PubChem CID135408736
Molecular FormulaC11H8N4S
Molecular Weight228.28 g/mol
Exact Mass228.05
IUPAC Name1-phenyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione
SMILESS=c1nc[nH]c2c1cnn2-c1ccccc1
InChIInChI=1S/C11H8N4S/c16-11-9-6-14-15(10(9)12-7-13-11)8-4-2-1-3-5-8/h1-7H,(H,12,13,16)
InChIKeyZWJJSSALBGCODZ-UHFFFAOYSA-N
XLogP2.48
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 52.48
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

1-Phenylpyrazol-5-ylamine
CID 70006
5-amino-1-(4-fluorophenyl)-1H-pyrazole-4-carbonitrile
CID 688685
1,4-diphenyl-1H-pyrazol-5-amine
CID 4669245
1,5-dihydro-1-phenyl-4H-pyrazolo(3,4-d)pyrimidin-4-one
CID 135408735
5-Amino-1-phenyl-1H-pyrazole-4-carbonitrile
CID 79256
4-allyl-5-(5-amino-1-phenyl-1H-pyrazol-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2813625
1-Benzyl-1H-pyrazolo[3,4-d]pyrimidine-4-thiol
CID 135481940
2-(4-Mercapto-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylsulfanyl)-butyramide
CID 135476133
1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-4-thiol
CID 135600410
5-(5-amino-1-phenyl-1H-pyrazol-4-yl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 848885
2-(4-Mercapto-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylsulfanyl)-pentanoic acid amide
CID 135419308
10-Phenyl-7-propyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione
CID 155527835

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The IUPAC name of 1-phenyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione (CID 135408736) is 1-phenyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione.
What is the SMILES notation for 1-phenyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The canonical SMILES for 1-phenyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione is S=c1nc[nH]c2c1cnn2-c1ccccc1.
What is the InChIKey of 1-phenyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The InChIKey is ZWJJSSALBGCODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4S/c16-11-9-6-14-15(10(9)12-7-13-11)8-4-2-1-3-5-8/h1-7H,(H,12,13,16).
What are the key properties of 1-phenyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
1-phenyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione has a molecular weight of 228.28 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione is sourced from PubChem (CID 135408736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).