N-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine

C16H28BrN3S — CID 105157626

IUPACN-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1c(Br)c(CC)nn1C)C1(C)CCCS1
InChIInChI=1S/C16H28BrN3S/c1-5-9-18-14(16(3)8-7-10-21-16)11-13-15(17)12(6-2)19-20(13)4/h14,18H,5-11H2,1-4H3
InChIKeyRYYGUYYFOVVBGL-UHFFFAOYSA-N
MW374.39 g/mol
LogP3.94
Rot. Bonds7

About N-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine

N-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine (PubChem CID 105157626) has the molecular formula C16H28BrN3S and a molecular weight of 374.39 g/mol. Its IUPAC name is N-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine
PubChem CID105157626
Molecular FormulaC16H28BrN3S
Molecular Weight374.39 g/mol
Exact Mass373.12
IUPAC NameN-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1c(Br)c(CC)nn1C)C1(C)CCCS1
InChIInChI=1S/C16H28BrN3S/c1-5-9-18-14(16(3)8-7-10-21-16)11-13-15(17)12(6-2)19-20(13)4/h14,18H,5-11H2,1-4H3
InChIKeyRYYGUYYFOVVBGL-UHFFFAOYSA-N
XLogP3.94
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-1,3-diethylpyrazol-5-yl)-N-methyl-1-(2-methylthiolan-2-yl)ethanamine
CID 105162267
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CID 106830227
N-[2-(5-bromo-2-pyridinyl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine
CID 105181053
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-1-(2-methylthiolan-2-yl)ethanamine
CID 105159661
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethanol
CID 105109515
N-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-methylcyclopentyl)ethyl]propan-1-amine
CID 107189387
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-methyl-N-propylhexan-2-amine
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[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1-methoxycyclobutyl)ethyl]hydrazine
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1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-ethoxy-N-propylpentan-2-amine
CID 116717324
[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1-methoxycyclohexyl)ethyl]hydrazine
CID 105276077
N-ethyl-2-(1-methylindazol-3-yl)-1-(2-methylthiolan-2-yl)ethanamine
CID 105161379
4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine
CID 81019761

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine (CID 105157626) is N-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine is CCCNC(Cc1c(Br)c(CC)nn1C)C1(C)CCCS1.
What is the InChIKey of N-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine?
The InChIKey is RYYGUYYFOVVBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrN3S/c1-5-9-18-14(16(3)8-7-10-21-16)11-13-15(17)12(6-2)19-20(13)4/h14,18H,5-11H2,1-4H3.
What are the key properties of N-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine?
N-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine has a molecular weight of 374.39 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 105157626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).