N-[[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]methyl]ethanamine

C17H24BrN3 — CID 107431168

IUPACN-[[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1c(CC)nn(-c2ccc(Br)cc2C)c1CC
InChIInChI=1S/C17H24BrN3/c1-5-15-14(11-19-7-3)16(6-2)21(20-15)17-9-8-13(18)10-12(17)4/h8-10,19H,5-7,11H2,1-4H3
InChIKeyDKJBNZNQSAKSSH-UHFFFAOYSA-N
MW350.30 g/mol
LogP4.18
Rot. Bonds6

About N-[[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]methyl]ethanamine

N-[[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]methyl]ethanamine (PubChem CID 107431168) has the molecular formula C17H24BrN3 and a molecular weight of 350.30 g/mol. Its IUPAC name is N-[[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]methyl]ethanamine
PubChem CID107431168
Molecular FormulaC17H24BrN3
Molecular Weight350.30 g/mol
Exact Mass349.12
IUPAC NameN-[[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1c(CC)nn(-c2ccc(Br)cc2C)c1CC
InChIInChI=1S/C17H24BrN3/c1-5-15-14(11-19-7-3)16(6-2)21(20-15)17-9-8-13(18)10-12(17)4/h8-10,19H,5-7,11H2,1-4H3
InChIKeyDKJBNZNQSAKSSH-UHFFFAOYSA-N
XLogP4.18
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]acetic acid
CID 104508500
N-[[1-(3,5-dimethylphenyl)-3,5-diethylpyrazol-4-yl]methyl]ethanamine
CID 107431063
1-(4-bromo-2-methylphenyl)-5-chloro-4-ethyl-3-methylpyrazole
CID 104509030
N-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 61271721
N-[[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine
CID 43282149
N-[[1-(4-bromophenyl)-3,5-diethylpyrazol-4-yl]methyl]cyclopropanamine
CID 107431113
N-[[1-(2-chlorophenyl)-3,5-diethylpyrazol-4-yl]methyl]propan-1-amine
CID 107431053
N-[[1-(5-bromo-2-pyridinyl)-3,5-diethylpyrazol-4-yl]methyl]propan-2-amine
CID 107431144
[1-(4-bromo-3,5-dimethylphenyl)-3,5-diethylpyrazol-4-yl]methanol
CID 174366618
1-(2,4-dimethylphenyl)-3-(ethylaminomethyl)-6-methylpyridazin-4-one
CID 82419228
1-(4-bromo-2-methylphenyl)-3-N-ethyl-1,2,4-triazole-3,5-diamine
CID 113420709
2-(4-bromo-2-methylphenyl)-5-methylpyrazol-3-amine
CID 82091925

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]methyl]ethanamine (CID 107431168) is N-[[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]methyl]ethanamine is CCNCc1c(CC)nn(-c2ccc(Br)cc2C)c1CC.
What is the InChIKey of N-[[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]methyl]ethanamine?
The InChIKey is DKJBNZNQSAKSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3/c1-5-15-14(11-19-7-3)16(6-2)21(20-15)17-9-8-13(18)10-12(17)4/h8-10,19H,5-7,11H2,1-4H3.
What are the key properties of N-[[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]methyl]ethanamine?
N-[[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]methyl]ethanamine has a molecular weight of 350.30 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 107431168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).