1-(2-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione

C13H8ClF3N4S — CID 155714934

IUPAC1-(2-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione
SMILESCc1nn(-c2ccccc2Cl)c2[nH]c(C(F)(F)F)nc(=S)c12
InChIInChI=1S/C13H8ClF3N4S/c1-6-9-10(18-12(13(15,16)17)19-11(9)22)21(20-6)8-5-3-2-4-7(8)14/h2-5H,1H3,(H,18,19,22)
InChIKeyKHOFQPKSFVEQCW-UHFFFAOYSA-N
MW344.75 g/mol
LogP4.46
Rot. Bonds1

About 1-(2-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione

1-(2-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione (PubChem CID 155714934) has the molecular formula C13H8ClF3N4S and a molecular weight of 344.75 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione
PubChem CID155714934
Molecular FormulaC13H8ClF3N4S
Molecular Weight344.75 g/mol
Exact Mass344.01
IUPAC Name1-(2-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione
SMILESCc1nn(-c2ccccc2Cl)c2[nH]c(C(F)(F)F)nc(=S)c12
InChIInChI=1S/C13H8ClF3N4S/c1-6-9-10(18-12(13(15,16)17)19-11(9)22)21(20-6)8-5-3-2-4-7(8)14/h2-5H,1H3,(H,18,19,22)
InChIKeyKHOFQPKSFVEQCW-UHFFFAOYSA-N
XLogP4.46
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 54.46
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-(2-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The IUPAC name of 1-(2-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione (CID 155714934) is 1-(2-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione.
What is the SMILES notation for 1-(2-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The canonical SMILES for 1-(2-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione is Cc1nn(-c2ccccc2Cl)c2[nH]c(C(F)(F)F)nc(=S)c12.
What is the InChIKey of 1-(2-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The InChIKey is KHOFQPKSFVEQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N4S/c1-6-9-10(18-12(13(15,16)17)19-11(9)22)21(20-6)8-5-3-2-4-7(8)14/h2-5H,1H3,(H,18,19,22).
What are the key properties of 1-(2-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
1-(2-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione has a molecular weight of 344.75 g/mol, XLogP of 4.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione is sourced from PubChem (CID 155714934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).