1-(3-methylbutyl)-N-(thiolan-3-yl)pyrazol-3-amine

C12H21N3S — CID 84597748

IUPAC1-(3-methylbutyl)-N-(thiolan-3-yl)pyrazol-3-amine
SMILESCC(C)CCn1ccc(NC2CCSC2)n1
InChIInChI=1S/C12H21N3S/c1-10(2)3-6-15-7-4-12(14-15)13-11-5-8-16-9-11/h4,7,10-11H,3,5-6,8-9H2,1-2H3,(H,13,14)
InChIKeyCADKJTJCPGGBEI-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.85
Rot. Bonds5

About 1-(3-methylbutyl)-N-(thiolan-3-yl)pyrazol-3-amine

1-(3-methylbutyl)-N-(thiolan-3-yl)pyrazol-3-amine (PubChem CID 84597748) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 1-(3-methylbutyl)-N-(thiolan-3-yl)pyrazol-3-amine.

Molecular Properties

Compound Name1-(3-methylbutyl)-N-(thiolan-3-yl)pyrazol-3-amine
PubChem CID84597748
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name1-(3-methylbutyl)-N-(thiolan-3-yl)pyrazol-3-amine
SMILESCC(C)CCn1ccc(NC2CCSC2)n1
InChIInChI=1S/C12H21N3S/c1-10(2)3-6-15-7-4-12(14-15)13-11-5-8-16-9-11/h4,7,10-11H,3,5-6,8-9H2,1-2H3,(H,13,14)
InChIKeyCADKJTJCPGGBEI-UHFFFAOYSA-N
XLogP2.85
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-N-(thiolan-3-yl)pyrazol-3-amine?
The IUPAC name of 1-(3-methylbutyl)-N-(thiolan-3-yl)pyrazol-3-amine (CID 84597748) is 1-(3-methylbutyl)-N-(thiolan-3-yl)pyrazol-3-amine.
What is the SMILES notation for 1-(3-methylbutyl)-N-(thiolan-3-yl)pyrazol-3-amine?
The canonical SMILES for 1-(3-methylbutyl)-N-(thiolan-3-yl)pyrazol-3-amine is CC(C)CCn1ccc(NC2CCSC2)n1.
What is the InChIKey of 1-(3-methylbutyl)-N-(thiolan-3-yl)pyrazol-3-amine?
The InChIKey is CADKJTJCPGGBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-10(2)3-6-15-7-4-12(14-15)13-11-5-8-16-9-11/h4,7,10-11H,3,5-6,8-9H2,1-2H3,(H,13,14).
What are the key properties of 1-(3-methylbutyl)-N-(thiolan-3-yl)pyrazol-3-amine?
1-(3-methylbutyl)-N-(thiolan-3-yl)pyrazol-3-amine has a molecular weight of 239.39 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-N-(thiolan-3-yl)pyrazol-3-amine is sourced from PubChem (CID 84597748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).