3-(2-pyrazol-1-ylethylsulfanyl)butan-1-amine

C9H17N3S — CID 66230492

IUPAC3-(2-pyrazol-1-ylethylsulfanyl)butan-1-amine
SMILESCC(CCN)SCCn1cccn1
InChIInChI=1S/C9H17N3S/c1-9(3-4-10)13-8-7-12-6-2-5-11-12/h2,5-6,9H,3-4,7-8,10H2,1H3
InChIKeyILHAMGBIGVJQDK-UHFFFAOYSA-N
MW199.32 g/mol
LogP1.35
Rot. Bonds6

About 3-(2-pyrazol-1-ylethylsulfanyl)butan-1-amine

3-(2-pyrazol-1-ylethylsulfanyl)butan-1-amine (PubChem CID 66230492) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is 3-(2-pyrazol-1-ylethylsulfanyl)butan-1-amine.

Molecular Properties

Compound Name3-(2-pyrazol-1-ylethylsulfanyl)butan-1-amine
PubChem CID66230492
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name3-(2-pyrazol-1-ylethylsulfanyl)butan-1-amine
SMILESCC(CCN)SCCn1cccn1
InChIInChI=1S/C9H17N3S/c1-9(3-4-10)13-8-7-12-6-2-5-11-12/h2,5-6,9H,3-4,7-8,10H2,1H3
InChIKeyILHAMGBIGVJQDK-UHFFFAOYSA-N
XLogP1.35
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-pyrazol-1-ylethylsulfanyl)butan-1-amine?
The IUPAC name of 3-(2-pyrazol-1-ylethylsulfanyl)butan-1-amine (CID 66230492) is 3-(2-pyrazol-1-ylethylsulfanyl)butan-1-amine.
What is the SMILES notation for 3-(2-pyrazol-1-ylethylsulfanyl)butan-1-amine?
The canonical SMILES for 3-(2-pyrazol-1-ylethylsulfanyl)butan-1-amine is CC(CCN)SCCn1cccn1.
What is the InChIKey of 3-(2-pyrazol-1-ylethylsulfanyl)butan-1-amine?
The InChIKey is ILHAMGBIGVJQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-9(3-4-10)13-8-7-12-6-2-5-11-12/h2,5-6,9H,3-4,7-8,10H2,1H3.
What are the key properties of 3-(2-pyrazol-1-ylethylsulfanyl)butan-1-amine?
3-(2-pyrazol-1-ylethylsulfanyl)butan-1-amine has a molecular weight of 199.32 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyrazol-1-ylethylsulfanyl)butan-1-amine is sourced from PubChem (CID 66230492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).