2-(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)sulfanylethanol

C9H17N3OS — CID 66011591

IUPAC2-(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)sulfanylethanol
SMILESCC(C)c1nn(C)c(SCCO)c1N
InChIInChI=1S/C9H17N3OS/c1-6(2)8-7(10)9(12(3)11-8)14-5-4-13/h6,13H,4-5,10H2,1-3H3
InChIKeyVQVWOKMDTKAWCI-UHFFFAOYSA-N
MW215.32 g/mol
LogP1.21
Rot. Bonds4

About 2-(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)sulfanylethanol

2-(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)sulfanylethanol (PubChem CID 66011591) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is 2-(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)sulfanylethanol.

Molecular Properties

Compound Name2-(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)sulfanylethanol
PubChem CID66011591
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name2-(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)sulfanylethanol
SMILESCC(C)c1nn(C)c(SCCO)c1N
InChIInChI=1S/C9H17N3OS/c1-6(2)8-7(10)9(12(3)11-8)14-5-4-13/h6,13H,4-5,10H2,1-3H3
InChIKeyVQVWOKMDTKAWCI-UHFFFAOYSA-N
XLogP1.21
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)sulfanylethanol?
The IUPAC name of 2-(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)sulfanylethanol (CID 66011591) is 2-(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)sulfanylethanol.
What is the SMILES notation for 2-(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)sulfanylethanol?
The canonical SMILES for 2-(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)sulfanylethanol is CC(C)c1nn(C)c(SCCO)c1N.
What is the InChIKey of 2-(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)sulfanylethanol?
The InChIKey is VQVWOKMDTKAWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-6(2)8-7(10)9(12(3)11-8)14-5-4-13/h6,13H,4-5,10H2,1-3H3.
What are the key properties of 2-(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)sulfanylethanol?
2-(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)sulfanylethanol has a molecular weight of 215.32 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)sulfanylethanol is sourced from PubChem (CID 66011591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).