3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]butan-1-amine

C10H19N3S — CID 103003171

IUPAC3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]butan-1-amine
SMILESCC(CCN)SCCc1cnn(C)c1
InChIInChI=1S/C10H19N3S/c1-9(3-5-11)14-6-4-10-7-12-13(2)8-10/h7-9H,3-6,11H2,1-2H3
InChIKeyKETAYUDVIXFHMR-UHFFFAOYSA-N
MW213.35 g/mol
LogP1.43
Rot. Bonds6

About 3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]butan-1-amine

3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]butan-1-amine (PubChem CID 103003171) has the molecular formula C10H19N3S and a molecular weight of 213.35 g/mol. Its IUPAC name is 3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]butan-1-amine.

Molecular Properties

Compound Name3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]butan-1-amine
PubChem CID103003171
Molecular FormulaC10H19N3S
Molecular Weight213.35 g/mol
Exact Mass213.13
IUPAC Name3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]butan-1-amine
SMILESCC(CCN)SCCc1cnn(C)c1
InChIInChI=1S/C10H19N3S/c1-9(3-5-11)14-6-4-10-7-12-13(2)8-10/h7-9H,3-6,11H2,1-2H3
InChIKeyKETAYUDVIXFHMR-UHFFFAOYSA-N
XLogP1.43
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-methylpyrazol-4-yl)propan-1-amine
CID 47003365
3-(1-methylpyrazol-4-yl)sulfanylbutan-1-amine
CID 61385321
4-(4-chloropentyl)-1-methylpyrazole
CID 64514682
N-methyl-4-(1-methylpyrazol-4-yl)butan-2-amine
CID 62125869
2-methyl-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 62505178
3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]propane-1,2-diol
CID 103729979
1-[3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]phenyl]ethanamine
CID 103015634
2-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]phenol
CID 103721509
3-methyl-5-(1-methylpyrazol-4-yl)pentan-2-one
CID 103004218
6-(1-methylpyrazol-4-yl)hexan-3-amine
CID 64506048
1-amino-2-methyl-4-(1-methylpyrazol-4-yl)butan-2-ol
CID 103006669
3-(2-pyrazol-1-ylethylsulfanyl)butan-1-amine
CID 66230492

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]butan-1-amine?
The IUPAC name of 3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]butan-1-amine (CID 103003171) is 3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]butan-1-amine.
What is the SMILES notation for 3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]butan-1-amine?
The canonical SMILES for 3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]butan-1-amine is CC(CCN)SCCc1cnn(C)c1.
What is the InChIKey of 3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]butan-1-amine?
The InChIKey is KETAYUDVIXFHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3S/c1-9(3-5-11)14-6-4-10-7-12-13(2)8-10/h7-9H,3-6,11H2,1-2H3.
What are the key properties of 3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]butan-1-amine?
3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]butan-1-amine has a molecular weight of 213.35 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]butan-1-amine is sourced from PubChem (CID 103003171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).