N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-2-amine

C12H23N3S — CID 62579734

IUPACN-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-2-amine
SMILESCCCC(C)NCCSc1cc(C)nn1C
InChIInChI=1S/C12H23N3S/c1-5-6-10(2)13-7-8-16-12-9-11(3)14-15(12)4/h9-10,13H,5-8H2,1-4H3
InChIKeyXOCAVGJNWUKUQK-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.60
Rot. Bonds7

About N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-2-amine

N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-2-amine (PubChem CID 62579734) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-2-amine.

Molecular Properties

Compound NameN-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-2-amine
PubChem CID62579734
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC NameN-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-2-amine
SMILESCCCC(C)NCCSc1cc(C)nn1C
InChIInChI=1S/C12H23N3S/c1-5-6-10(2)13-7-8-16-12-9-11(3)14-15(12)4/h9-10,13H,5-8H2,1-4H3
InChIKeyXOCAVGJNWUKUQK-UHFFFAOYSA-N
XLogP2.60
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-ethylbutan-2-amine
CID 64626816
1-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-propylpropan-2-amine
CID 64634986
N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-1-amine
CID 62579927
1-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-ethylpropan-2-amine
CID 64634995
methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propylamino)butanoate
CID 55145329
N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline
CID 62580476
4-chloro-N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline
CID 55092551
N-[2-(3-methylphenyl)sulfanylethyl]pentan-2-amine
CID 62580487
1-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanylbutan-2-ol
CID 64813400
4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol
CID 64806113
1,3-dimethyl-5-(2-phenylsulfanylethylsulfanyl)pyrazole
CID 79327096
N-(2-pyridin-2-ylsulfanylethyl)pentan-2-amine
CID 62578356

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-2-amine?
The IUPAC name of N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-2-amine (CID 62579734) is N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-2-amine.
What is the SMILES notation for N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-2-amine?
The canonical SMILES for N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-2-amine is CCCC(C)NCCSc1cc(C)nn1C.
What is the InChIKey of N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-2-amine?
The InChIKey is XOCAVGJNWUKUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-5-6-10(2)13-7-8-16-12-9-11(3)14-15(12)4/h9-10,13H,5-8H2,1-4H3.
What are the key properties of N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-2-amine?
N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-2-amine has a molecular weight of 241.40 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-2-amine is sourced from PubChem (CID 62579734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).