1-(4-chlorophenyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione

C11H7ClN4S — CID 135460932

IUPAC1-(4-chlorophenyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione
SMILESS=c1nc[nH]c2c1cnn2-c1ccc(Cl)cc1
InChIInChI=1S/C11H7ClN4S/c12-7-1-3-8(4-2-7)16-10-9(5-15-16)11(17)14-6-13-10/h1-6H,(H,13,14,17)
InChIKeyCZGVRFHZDOOIOU-UHFFFAOYSA-N
MW262.73 g/mol
LogP3.13
Rot. Bonds1

About 1-(4-chlorophenyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione

1-(4-chlorophenyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione (PubChem CID 135460932) has the molecular formula C11H7ClN4S and a molecular weight of 262.73 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione
PubChem CID135460932
Molecular FormulaC11H7ClN4S
Molecular Weight262.73 g/mol
Exact Mass262.01
IUPAC Name1-(4-chlorophenyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione
SMILESS=c1nc[nH]c2c1cnn2-c1ccc(Cl)cc1
InChIInChI=1S/C11H7ClN4S/c12-7-1-3-8(4-2-7)16-10-9(5-15-16)11(17)14-6-13-10/h1-6H,(H,13,14,17)
InChIKeyCZGVRFHZDOOIOU-UHFFFAOYSA-N
XLogP3.13
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.73
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The IUPAC name of 1-(4-chlorophenyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione (CID 135460932) is 1-(4-chlorophenyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione.
What is the SMILES notation for 1-(4-chlorophenyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The canonical SMILES for 1-(4-chlorophenyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione is S=c1nc[nH]c2c1cnn2-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The InChIKey is CZGVRFHZDOOIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN4S/c12-7-1-3-8(4-2-7)16-10-9(5-15-16)11(17)14-6-13-10/h1-6H,(H,13,14,17).
What are the key properties of 1-(4-chlorophenyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
1-(4-chlorophenyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione has a molecular weight of 262.73 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione is sourced from PubChem (CID 135460932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).