4-chloro-3-(4-fluorophenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine

C12H8ClFN4S — CID 102286120

IUPAC4-chloro-3-(4-fluorophenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine
SMILESCSc1nc(Cl)c2c(-c3ccc(F)cc3)[nH]nc2n1
InChIInChI=1S/C12H8ClFN4S/c1-19-12-15-10(13)8-9(17-18-11(8)16-12)6-2-4-7(14)5-3-6/h2-5H,1H3,(H,15,16,17,18)
InChIKeySQDMLNVNMGWECH-UHFFFAOYSA-N
MW294.74 g/mol
LogP3.53
Rot. Bonds2

About 4-chloro-3-(4-fluorophenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine

4-chloro-3-(4-fluorophenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 102286120) has the molecular formula C12H8ClFN4S and a molecular weight of 294.74 g/mol. Its IUPAC name is 4-chloro-3-(4-fluorophenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-3-(4-fluorophenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID102286120
Molecular FormulaC12H8ClFN4S
Molecular Weight294.74 g/mol
Exact Mass294.01
IUPAC Name4-chloro-3-(4-fluorophenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine
SMILESCSc1nc(Cl)c2c(-c3ccc(F)cc3)[nH]nc2n1
InChIInChI=1S/C12H8ClFN4S/c1-19-12-15-10(13)8-9(17-18-11(8)16-12)6-2-4-7(14)5-3-6/h2-5H,1H3,(H,15,16,17,18)
InChIKeySQDMLNVNMGWECH-UHFFFAOYSA-N
XLogP3.53
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4-fluorophenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 4-chloro-3-(4-fluorophenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine (CID 102286120) is 4-chloro-3-(4-fluorophenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-3-(4-fluorophenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 4-chloro-3-(4-fluorophenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine is CSc1nc(Cl)c2c(-c3ccc(F)cc3)[nH]nc2n1.
What is the InChIKey of 4-chloro-3-(4-fluorophenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is SQDMLNVNMGWECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN4S/c1-19-12-15-10(13)8-9(17-18-11(8)16-12)6-2-4-7(14)5-3-6/h2-5H,1H3,(H,15,16,17,18).
What are the key properties of 4-chloro-3-(4-fluorophenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine?
4-chloro-3-(4-fluorophenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 294.74 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(4-fluorophenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 102286120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).