[1,3-dimethyl-5-(7H-purin-6-ylsulfanyl)pyrazol-4-yl]methanol

C11H12N6OS — CID 63834953

IUPAC[1,3-dimethyl-5-(7H-purin-6-ylsulfanyl)pyrazol-4-yl]methanol
SMILESCc1nn(C)c(Sc2ncnc3nc[nH]c23)c1CO
InChIInChI=1S/C11H12N6OS/c1-6-7(3-18)11(17(2)16-6)19-10-8-9(13-4-12-8)14-5-15-10/h4-5,18H,3H2,1-2H3,(H,12,13,14,15)
InChIKeyIZULSQSUDPEORR-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.04
Rot. Bonds3

About [1,3-dimethyl-5-(7H-purin-6-ylsulfanyl)pyrazol-4-yl]methanol

[1,3-dimethyl-5-(7H-purin-6-ylsulfanyl)pyrazol-4-yl]methanol (PubChem CID 63834953) has the molecular formula C11H12N6OS and a molecular weight of 276.32 g/mol. Its IUPAC name is [1,3-dimethyl-5-(7H-purin-6-ylsulfanyl)pyrazol-4-yl]methanol.

Molecular Properties

Compound Name[1,3-dimethyl-5-(7H-purin-6-ylsulfanyl)pyrazol-4-yl]methanol
PubChem CID63834953
Molecular FormulaC11H12N6OS
Molecular Weight276.32 g/mol
Exact Mass276.08
IUPAC Name[1,3-dimethyl-5-(7H-purin-6-ylsulfanyl)pyrazol-4-yl]methanol
SMILESCc1nn(C)c(Sc2ncnc3nc[nH]c23)c1CO
InChIInChI=1S/C11H12N6OS/c1-6-7(3-18)11(17(2)16-6)19-10-8-9(13-4-12-8)14-5-15-10/h4-5,18H,3H2,1-2H3,(H,12,13,14,15)
InChIKeyIZULSQSUDPEORR-UHFFFAOYSA-N
XLogP1.04
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1,3-dimethyl-5-(7H-purin-6-ylsulfanyl)pyrazol-4-yl]methanol?
The IUPAC name of [1,3-dimethyl-5-(7H-purin-6-ylsulfanyl)pyrazol-4-yl]methanol (CID 63834953) is [1,3-dimethyl-5-(7H-purin-6-ylsulfanyl)pyrazol-4-yl]methanol.
What is the SMILES notation for [1,3-dimethyl-5-(7H-purin-6-ylsulfanyl)pyrazol-4-yl]methanol?
The canonical SMILES for [1,3-dimethyl-5-(7H-purin-6-ylsulfanyl)pyrazol-4-yl]methanol is Cc1nn(C)c(Sc2ncnc3nc[nH]c23)c1CO.
What is the InChIKey of [1,3-dimethyl-5-(7H-purin-6-ylsulfanyl)pyrazol-4-yl]methanol?
The InChIKey is IZULSQSUDPEORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6OS/c1-6-7(3-18)11(17(2)16-6)19-10-8-9(13-4-12-8)14-5-15-10/h4-5,18H,3H2,1-2H3,(H,12,13,14,15).
What are the key properties of [1,3-dimethyl-5-(7H-purin-6-ylsulfanyl)pyrazol-4-yl]methanol?
[1,3-dimethyl-5-(7H-purin-6-ylsulfanyl)pyrazol-4-yl]methanol has a molecular weight of 276.32 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dimethyl-5-(7H-purin-6-ylsulfanyl)pyrazol-4-yl]methanol is sourced from PubChem (CID 63834953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).