N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-methylsulfanylbutan-1-amine

C13H25N3S — CID 77091007

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-methylsulfanylbutan-1-amine
SMILESCSC(C)CCN(C)CCn1nc(C)cc1C
InChIInChI=1S/C13H25N3S/c1-11-10-12(2)16(14-11)9-8-15(4)7-6-13(3)17-5/h10,13H,6-9H2,1-5H3
InChIKeyLVJYVQGHHHTPTQ-UHFFFAOYSA-N
MW255.43 g/mol
LogP2.57
Rot. Bonds7

About N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-methylsulfanylbutan-1-amine

N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-methylsulfanylbutan-1-amine (PubChem CID 77091007) has the molecular formula C13H25N3S and a molecular weight of 255.43 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-methylsulfanylbutan-1-amine
PubChem CID77091007
Molecular FormulaC13H25N3S
Molecular Weight255.43 g/mol
Exact Mass255.18
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-methylsulfanylbutan-1-amine
SMILESCSC(C)CCN(C)CCn1nc(C)cc1C
InChIInChI=1S/C13H25N3S/c1-11-10-12(2)16(14-11)9-8-15(4)7-6-13(3)17-5/h10,13H,6-9H2,1-5H3
InChIKeyLVJYVQGHHHTPTQ-UHFFFAOYSA-N
XLogP2.57
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-methylsulfanylbutan-1-amine?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-methylsulfanylbutan-1-amine (CID 77091007) is N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-methylsulfanylbutan-1-amine is CSC(C)CCN(C)CCn1nc(C)cc1C.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-methylsulfanylbutan-1-amine?
The InChIKey is LVJYVQGHHHTPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S/c1-11-10-12(2)16(14-11)9-8-15(4)7-6-13(3)17-5/h10,13H,6-9H2,1-5H3.
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-methylsulfanylbutan-1-amine?
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-methylsulfanylbutan-1-amine has a molecular weight of 255.43 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-methylsulfanylbutan-1-amine is sourced from PubChem (CID 77091007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).