1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-N-methylhexan-1-amine

C16H31BrN4 — CID 105041007

IUPAC1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-N-methylhexan-1-amine
SMILESCCCCC(CC)C(NC)c1c(Br)cnn1CCN(C)C
InChIInChI=1S/C16H31BrN4/c1-6-8-9-13(7-2)15(18-3)16-14(17)12-19-21(16)11-10-20(4)5/h12-13,15,18H,6-11H2,1-5H3
InChIKeyOTZLBGXLYJSOJA-UHFFFAOYSA-N
MW359.36 g/mol
LogP3.68
Rot. Bonds10

About 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-N-methylhexan-1-amine

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-N-methylhexan-1-amine (PubChem CID 105041007) has the molecular formula C16H31BrN4 and a molecular weight of 359.36 g/mol. Its IUPAC name is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-N-methylhexan-1-amine.

Molecular Properties

Compound Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-N-methylhexan-1-amine
PubChem CID105041007
Molecular FormulaC16H31BrN4
Molecular Weight359.36 g/mol
Exact Mass358.17
IUPAC Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-N-methylhexan-1-amine
SMILESCCCCC(CC)C(NC)c1c(Br)cnn1CCN(C)C
InChIInChI=1S/C16H31BrN4/c1-6-8-9-13(7-2)15(18-3)16-14(17)12-19-21(16)11-10-20(4)5/h12-13,15,18H,6-11H2,1-5H3
InChIKeyOTZLBGXLYJSOJA-UHFFFAOYSA-N
XLogP3.68
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N,2-dimethylpropan-1-amine
CID 114647581
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-dimethoxy-N-methylethanamine
CID 114657541
1-(4-bromo-1-propylpyrazol-5-yl)-2-ethylhexan-1-ol
CID 115835053
N-[1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-difluoroethyl]propan-1-amine
CID 103517124
1-(4-bromo-1-propylpyrazol-5-yl)-N,2-dimethylbutan-1-amine
CID 114651699
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-ol
CID 114635495
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-ethyl-N-methylhexan-1-amine
CID 105054531
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-2-methoxy-N-methylbutan-1-amine
CID 114661716
2-[4-bromo-5-(1-hydrazinyl-2-methoxypropyl)pyrazol-1-yl]-N,N-dimethylethanamine
CID 105246875
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-N,2-dimethylbutan-1-amine
CID 114651696
2-[4-bromo-5-[methylamino-(4-methylphenyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 114646966
1-(4-bromo-1-propylpyrazol-5-yl)pentan-1-ol
CID 114635613

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-N-methylhexan-1-amine?
The IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-N-methylhexan-1-amine (CID 105041007) is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-N-methylhexan-1-amine.
What is the SMILES notation for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-N-methylhexan-1-amine?
The canonical SMILES for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-N-methylhexan-1-amine is CCCCC(CC)C(NC)c1c(Br)cnn1CCN(C)C.
What is the InChIKey of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-N-methylhexan-1-amine?
The InChIKey is OTZLBGXLYJSOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31BrN4/c1-6-8-9-13(7-2)15(18-3)16-14(17)12-19-21(16)11-10-20(4)5/h12-13,15,18H,6-11H2,1-5H3.
What are the key properties of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-N-methylhexan-1-amine?
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-N-methylhexan-1-amine has a molecular weight of 359.36 g/mol, XLogP of 3.68, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-N-methylhexan-1-amine is sourced from PubChem (CID 105041007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).