1-benzyl-4-(cyclopropylmethylsulfanyl)pyrazolo[5,4-d]pyrimidine

C16H16N4S — CID 16729550

IUPAC1-benzyl-4-(cyclopropylmethylsulfanyl)pyrazolo[5,4-d]pyrimidine
SMILESc1ccc(Cn2ncc3c(SCC4CC4)ncnc32)cc1
InChIInChI=1S/C16H16N4S/c1-2-4-12(5-3-1)9-20-15-14(8-19-20)16(18-11-17-15)21-10-13-6-7-13/h1-5,8,11,13H,6-7,9-10H2
InChIKeyUNUOJXLOKRCPHE-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.38
Rot. Bonds5

About 1-benzyl-4-(cyclopropylmethylsulfanyl)pyrazolo[5,4-d]pyrimidine

1-benzyl-4-(cyclopropylmethylsulfanyl)pyrazolo[5,4-d]pyrimidine (PubChem CID 16729550) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 1-benzyl-4-(cyclopropylmethylsulfanyl)pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-benzyl-4-(cyclopropylmethylsulfanyl)pyrazolo[5,4-d]pyrimidine
PubChem CID16729550
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name1-benzyl-4-(cyclopropylmethylsulfanyl)pyrazolo[5,4-d]pyrimidine
SMILESc1ccc(Cn2ncc3c(SCC4CC4)ncnc32)cc1
InChIInChI=1S/C16H16N4S/c1-2-4-12(5-3-1)9-20-15-14(8-19-20)16(18-11-17-15)21-10-13-6-7-13/h1-5,8,11,13H,6-7,9-10H2
InChIKeyUNUOJXLOKRCPHE-UHFFFAOYSA-N
XLogP3.38
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(cyclopropylmethylsulfanyl)pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-benzyl-4-(cyclopropylmethylsulfanyl)pyrazolo[5,4-d]pyrimidine (CID 16729550) is 1-benzyl-4-(cyclopropylmethylsulfanyl)pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-benzyl-4-(cyclopropylmethylsulfanyl)pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-benzyl-4-(cyclopropylmethylsulfanyl)pyrazolo[5,4-d]pyrimidine is c1ccc(Cn2ncc3c(SCC4CC4)ncnc32)cc1.
What is the InChIKey of 1-benzyl-4-(cyclopropylmethylsulfanyl)pyrazolo[5,4-d]pyrimidine?
The InChIKey is UNUOJXLOKRCPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-2-4-12(5-3-1)9-20-15-14(8-19-20)16(18-11-17-15)21-10-13-6-7-13/h1-5,8,11,13H,6-7,9-10H2.
What are the key properties of 1-benzyl-4-(cyclopropylmethylsulfanyl)pyrazolo[5,4-d]pyrimidine?
1-benzyl-4-(cyclopropylmethylsulfanyl)pyrazolo[5,4-d]pyrimidine has a molecular weight of 296.40 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(cyclopropylmethylsulfanyl)pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 16729550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).