4-(2-chlorophenyl)sulfanyl-6-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine

C18H13ClN4S2 — CID 1488938

IUPAC4-(2-chlorophenyl)sulfanyl-6-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESCSc1nc(Sc2ccccc2Cl)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C18H13ClN4S2/c1-24-18-21-16-13(11-20-23(16)12-7-3-2-4-8-12)17(22-18)25-15-10-6-5-9-14(15)19/h2-11H,1H3
InChIKeyIPZSISGUIMJNID-UHFFFAOYSA-N
MW384.92 g/mol
LogP5.34
Rot. Bonds4

About 4-(2-chlorophenyl)sulfanyl-6-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine

4-(2-chlorophenyl)sulfanyl-6-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine (PubChem CID 1488938) has the molecular formula C18H13ClN4S2 and a molecular weight of 384.92 g/mol. Its IUPAC name is 4-(2-chlorophenyl)sulfanyl-6-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-(2-chlorophenyl)sulfanyl-6-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine
PubChem CID1488938
Molecular FormulaC18H13ClN4S2
Molecular Weight384.92 g/mol
Exact Mass384.03
IUPAC Name4-(2-chlorophenyl)sulfanyl-6-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESCSc1nc(Sc2ccccc2Cl)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C18H13ClN4S2/c1-24-18-21-16-13(11-20-23(16)12-7-3-2-4-8-12)17(22-18)25-15-10-6-5-9-14(15)19/h2-11H,1H3
InChIKeyIPZSISGUIMJNID-UHFFFAOYSA-N
XLogP5.34
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.92
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)sulfanyl-6-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-(2-chlorophenyl)sulfanyl-6-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine (CID 1488938) is 4-(2-chlorophenyl)sulfanyl-6-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-(2-chlorophenyl)sulfanyl-6-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-(2-chlorophenyl)sulfanyl-6-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine is CSc1nc(Sc2ccccc2Cl)c2cnn(-c3ccccc3)c2n1.
What is the InChIKey of 4-(2-chlorophenyl)sulfanyl-6-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine?
The InChIKey is IPZSISGUIMJNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4S2/c1-24-18-21-16-13(11-20-23(16)12-7-3-2-4-8-12)17(22-18)25-15-10-6-5-9-14(15)19/h2-11H,1H3.
What are the key properties of 4-(2-chlorophenyl)sulfanyl-6-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine?
4-(2-chlorophenyl)sulfanyl-6-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine has a molecular weight of 384.92 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)sulfanyl-6-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 1488938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).