3-[(1-methylpyrazol-4-yl)methylamino]-2-methylsulfanylbutan-1-ol

C10H19N3OS — CID 111440339

IUPAC3-[(1-methylpyrazol-4-yl)methylamino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NCc1cnn(C)c1
InChIInChI=1S/C10H19N3OS/c1-8(10(7-14)15-3)11-4-9-5-12-13(2)6-9/h5-6,8,10-11,14H,4,7H2,1-3H3
InChIKeyIWPVOHILMYYQQV-UHFFFAOYSA-N
MW229.35 g/mol
LogP0.62
Rot. Bonds6

About 3-[(1-methylpyrazol-4-yl)methylamino]-2-methylsulfanylbutan-1-ol

3-[(1-methylpyrazol-4-yl)methylamino]-2-methylsulfanylbutan-1-ol (PubChem CID 111440339) has the molecular formula C10H19N3OS and a molecular weight of 229.35 g/mol. Its IUPAC name is 3-[(1-methylpyrazol-4-yl)methylamino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[(1-methylpyrazol-4-yl)methylamino]-2-methylsulfanylbutan-1-ol
PubChem CID111440339
Molecular FormulaC10H19N3OS
Molecular Weight229.35 g/mol
Exact Mass229.12
IUPAC Name3-[(1-methylpyrazol-4-yl)methylamino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NCc1cnn(C)c1
InChIInChI=1S/C10H19N3OS/c1-8(10(7-14)15-3)11-4-9-5-12-13(2)6-9/h5-6,8,10-11,14H,4,7H2,1-3H3
InChIKeyIWPVOHILMYYQQV-UHFFFAOYSA-N
XLogP0.62
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrazol-4-yl)methylamino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[(1-methylpyrazol-4-yl)methylamino]-2-methylsulfanylbutan-1-ol (CID 111440339) is 3-[(1-methylpyrazol-4-yl)methylamino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[(1-methylpyrazol-4-yl)methylamino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[(1-methylpyrazol-4-yl)methylamino]-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)NCc1cnn(C)c1.
What is the InChIKey of 3-[(1-methylpyrazol-4-yl)methylamino]-2-methylsulfanylbutan-1-ol?
The InChIKey is IWPVOHILMYYQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3OS/c1-8(10(7-14)15-3)11-4-9-5-12-13(2)6-9/h5-6,8,10-11,14H,4,7H2,1-3H3.
What are the key properties of 3-[(1-methylpyrazol-4-yl)methylamino]-2-methylsulfanylbutan-1-ol?
3-[(1-methylpyrazol-4-yl)methylamino]-2-methylsulfanylbutan-1-ol has a molecular weight of 229.35 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrazol-4-yl)methylamino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 111440339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).