1-[(4-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine

C19H14Cl2N4S — CID 16729540

IUPAC1-[(4-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine
SMILESClc1ccc(CSc2ncnc3c2cnn3Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H14Cl2N4S/c20-15-5-1-13(2-6-15)10-25-18-17(9-24-25)19(23-12-22-18)26-11-14-3-7-16(21)8-4-14/h1-9,12H,10-11H2
InChIKeyVYNCYXAQHNQTHH-UHFFFAOYSA-N
MW401.32 g/mol
LogP5.47
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine

1-[(4-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine (PubChem CID 16729540) has the molecular formula C19H14Cl2N4S and a molecular weight of 401.32 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine
PubChem CID16729540
Molecular FormulaC19H14Cl2N4S
Molecular Weight401.32 g/mol
Exact Mass400.03
IUPAC Name1-[(4-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine
SMILESClc1ccc(CSc2ncnc3c2cnn3Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H14Cl2N4S/c20-15-5-1-13(2-6-15)10-25-18-17(9-24-25)19(23-12-22-18)26-11-14-3-7-16(21)8-4-14/h1-9,12H,10-11H2
InChIKeyVYNCYXAQHNQTHH-UHFFFAOYSA-N
XLogP5.47
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.32
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine (CID 16729540) is 1-[(4-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine is Clc1ccc(CSc2ncnc3c2cnn3Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is VYNCYXAQHNQTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4S/c20-15-5-1-13(2-6-15)10-25-18-17(9-24-25)19(23-12-22-18)26-11-14-3-7-16(21)8-4-14/h1-9,12H,10-11H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine?
1-[(4-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 401.32 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 16729540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).