N-[1-(1-ethylpyrazol-4-yl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine

C12H23N3S — CID 115725978

IUPACN-[1-(1-ethylpyrazol-4-yl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine
SMILESCCn1cc(C(C)NCC(C)(C)SC)cn1
InChIInChI=1S/C12H23N3S/c1-6-15-8-11(7-14-15)10(2)13-9-12(3,4)16-5/h7-8,10,13H,6,9H2,1-5H3
InChIKeyGIEWGQZZIWQCOU-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.70
Rot. Bonds6

About N-[1-(1-ethylpyrazol-4-yl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine

N-[1-(1-ethylpyrazol-4-yl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine (PubChem CID 115725978) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is N-[1-(1-ethylpyrazol-4-yl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(1-ethylpyrazol-4-yl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine
PubChem CID115725978
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC NameN-[1-(1-ethylpyrazol-4-yl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine
SMILESCCn1cc(C(C)NCC(C)(C)SC)cn1
InChIInChI=1S/C12H23N3S/c1-6-15-8-11(7-14-15)10(2)13-9-12(3,4)16-5/h7-8,10,13H,6,9H2,1-5H3
InChIKeyGIEWGQZZIWQCOU-UHFFFAOYSA-N
XLogP2.70
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methyl-1H-pyrazol-4-yl)ethane-1,2-diamine
CID 43519509
3-(1-ethyl-1H-pyrazol-4-yl)thiomorpholine
CID 86775445
1-(1-methyl-1H-pyrazol-4-yl)ethan-1-amine
CID 23005782
methyl(1-(1-methyl-1H-pyrazol-4-yl)ethyl)amine
CID 23005793
2-(1-Methyl-1H-pyrazol-4-yl)ethan-1-amine
CID 23005857
2-(1-methyl-1H-pyrazol-4-yl)propan-2-amine
CID 54595161
2-(1-methyl-1H-pyrazol-4-yl)ethan-1-amine hydrochloride
CID 72206834
2-(1-methyl-1H-pyrazol-4-yl)piperazine
CID 75480342
3-(1-methyl-1H-pyrazol-4-yl)thiomorpholine
CID 82406951
2-(4-ethyl-1H-pyrazol-1-yl)ethan-1-amine
CID 84731133
(S)-1-(1-Methyl-1H-pyrazol-4-yl)ethan-1-amine hydrochloride
CID 154727281
1-(2-methylsulfonylethyl)-N-[1-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-amine
CID 75427999

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-ethylpyrazol-4-yl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine?
The IUPAC name of N-[1-(1-ethylpyrazol-4-yl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine (CID 115725978) is N-[1-(1-ethylpyrazol-4-yl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[1-(1-ethylpyrazol-4-yl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[1-(1-ethylpyrazol-4-yl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine is CCn1cc(C(C)NCC(C)(C)SC)cn1.
What is the InChIKey of N-[1-(1-ethylpyrazol-4-yl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine?
The InChIKey is GIEWGQZZIWQCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-6-15-8-11(7-14-15)10(2)13-9-12(3,4)16-5/h7-8,10,13H,6,9H2,1-5H3.
What are the key properties of N-[1-(1-ethylpyrazol-4-yl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine?
N-[1-(1-ethylpyrazol-4-yl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine has a molecular weight of 241.40 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-ethylpyrazol-4-yl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine is sourced from PubChem (CID 115725978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).