1-(4-bromo-1-ethylpyrazol-5-yl)-N-ethyl-2-(3-methylphenyl)ethanamine

C16H22BrN3 — CID 114648950

IUPAC1-(4-bromo-1-ethylpyrazol-5-yl)-N-ethyl-2-(3-methylphenyl)ethanamine
SMILESCCNC(Cc1cccc(C)c1)c1c(Br)cnn1CC
InChIInChI=1S/C16H22BrN3/c1-4-18-15(10-13-8-6-7-12(3)9-13)16-14(17)11-19-20(16)5-2/h6-9,11,15,18H,4-5,10H2,1-3H3
InChIKeyJYYXEXFEGBXNLM-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.87
Rot. Bonds6

About 1-(4-bromo-1-ethylpyrazol-5-yl)-N-ethyl-2-(3-methylphenyl)ethanamine

1-(4-bromo-1-ethylpyrazol-5-yl)-N-ethyl-2-(3-methylphenyl)ethanamine (PubChem CID 114648950) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 1-(4-bromo-1-ethylpyrazol-5-yl)-N-ethyl-2-(3-methylphenyl)ethanamine.

Molecular Properties

Compound Name1-(4-bromo-1-ethylpyrazol-5-yl)-N-ethyl-2-(3-methylphenyl)ethanamine
PubChem CID114648950
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name1-(4-bromo-1-ethylpyrazol-5-yl)-N-ethyl-2-(3-methylphenyl)ethanamine
SMILESCCNC(Cc1cccc(C)c1)c1c(Br)cnn1CC
InChIInChI=1S/C16H22BrN3/c1-4-18-15(10-13-8-6-7-12(3)9-13)16-14(17)11-19-20(16)5-2/h6-9,11,15,18H,4-5,10H2,1-3H3
InChIKeyJYYXEXFEGBXNLM-UHFFFAOYSA-N
XLogP3.87
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-1-ethylpyrazol-5-yl)-N-ethyl-2-phenylethanamine
CID 114647076
1-(4-bromo-1-ethylpyrazol-5-yl)-2-(3-fluorophenyl)-N-methylethanamine
CID 114648284
1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2,4-dichlorophenyl)-N-ethylethanamine
CID 114647661
1-(4-bromo-1-propylpyrazol-5-yl)-N-methyl-3-(3-methylphenyl)propan-1-amine
CID 105183535
(4-bromo-1-ethylpyrazol-5-yl)-(3-methylphenyl)methanamine
CID 114646776
1-(4-bromo-1-ethylpyrazol-5-yl)-N-ethyl-3,3,3-trifluoropropan-1-amine
CID 114648474
1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-2-(4-fluorophenyl)ethanamine
CID 114647437
1-(5-bromofuran-2-yl)-N-ethyl-2-(3-methylphenyl)ethanamine
CID 55067944
N-ethyl-1-(1-methylimidazol-2-yl)-2-(3-methylphenyl)ethanamine
CID 63976652
N-ethyl-2-(3-methylphenyl)-1-(2,4,5-trimethylfuran-3-yl)ethanamine
CID 65152804
1-(4-bromo-1-ethylpyrazol-5-yl)-N-methyl-2-pyridin-4-ylethanamine
CID 114649534
1-(4-bromo-1-ethylpyrazol-5-yl)-2-(3-chlorophenyl)ethanamine
CID 114646510

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-N-ethyl-2-(3-methylphenyl)ethanamine?
The IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-N-ethyl-2-(3-methylphenyl)ethanamine (CID 114648950) is 1-(4-bromo-1-ethylpyrazol-5-yl)-N-ethyl-2-(3-methylphenyl)ethanamine.
What is the SMILES notation for 1-(4-bromo-1-ethylpyrazol-5-yl)-N-ethyl-2-(3-methylphenyl)ethanamine?
The canonical SMILES for 1-(4-bromo-1-ethylpyrazol-5-yl)-N-ethyl-2-(3-methylphenyl)ethanamine is CCNC(Cc1cccc(C)c1)c1c(Br)cnn1CC.
What is the InChIKey of 1-(4-bromo-1-ethylpyrazol-5-yl)-N-ethyl-2-(3-methylphenyl)ethanamine?
The InChIKey is JYYXEXFEGBXNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-4-18-15(10-13-8-6-7-12(3)9-13)16-14(17)11-19-20(16)5-2/h6-9,11,15,18H,4-5,10H2,1-3H3.
What are the key properties of 1-(4-bromo-1-ethylpyrazol-5-yl)-N-ethyl-2-(3-methylphenyl)ethanamine?
1-(4-bromo-1-ethylpyrazol-5-yl)-N-ethyl-2-(3-methylphenyl)ethanamine has a molecular weight of 336.28 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-ethylpyrazol-5-yl)-N-ethyl-2-(3-methylphenyl)ethanamine is sourced from PubChem (CID 114648950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).