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

C12H10N4S — CID 135481940

IUPAC1-benzyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione
SMILESS=c1nc[nH]c2c1cnn2Cc1ccccc1
InChIInChI=1S/C12H10N4S/c17-12-10-6-15-16(11(10)13-8-14-12)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,13,14,17)
InChIKeySLCUJURZNGAVEX-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.54
Rot. Bonds2

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

1-benzyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione (PubChem CID 135481940) has the molecular formula C12H10N4S and a molecular weight of 242.31 g/mol. Its IUPAC name is 1-benzyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name1-benzyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione
PubChem CID135481940
Molecular FormulaC12H10N4S
Molecular Weight242.31 g/mol
Exact Mass242.06
IUPAC Name1-benzyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione
SMILESS=c1nc[nH]c2c1cnn2Cc1ccccc1
InChIInChI=1S/C12H10N4S/c17-12-10-6-15-16(11(10)13-8-14-12)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,13,14,17)
InChIKeySLCUJURZNGAVEX-UHFFFAOYSA-N
XLogP2.54
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.54
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-benzyl-1H-pyrazol-3-amine
CID 1508616
1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4-thiol
CID 135408736
5-amino-1-benzyl-1H-pyrazole-4-carbonitrile
CID 660147
7-Amino-4-benzyl-10-ethenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one
CID 44217846
1-Benzyl-1H-pyrazol-5-amine
CID 77061
2-Benzyl-4-methyl-2H-pyrazol-3-ylamine
CID 649067
1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ol
CID 135431262
1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-4-thiol
CID 135600410
1-methyl-4-phenyl-1H-pyrazol-5-amine
CID 2759980
2-phenyl-2,3-dihydro-1H-imidazo[1,2-b]pyrazole
CID 136118026
1-benzyl-4-methyl-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
CID 135509313
1-(1-benzylpyrrolidin-3-yl)-4-methyl-1H-pyrazol-5-amine
CID 43150729

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The IUPAC name of 1-benzyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione (CID 135481940) is 1-benzyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione.
What is the SMILES notation for 1-benzyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The canonical SMILES for 1-benzyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione is S=c1nc[nH]c2c1cnn2Cc1ccccc1.
What is the InChIKey of 1-benzyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The InChIKey is SLCUJURZNGAVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4S/c17-12-10-6-15-16(11(10)13-8-14-12)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,13,14,17).
What are the key properties of 1-benzyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
1-benzyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione has a molecular weight of 242.31 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione is sourced from PubChem (CID 135481940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).