2-[4-bromo-3-(2,4,6-trimethylphenyl)-1H-pyrazol-5-yl]-N-methylethanamine

C15H20BrN3 — CID 84605001

IUPAC2-[4-bromo-3-(2,4,6-trimethylphenyl)-1H-pyrazol-5-yl]-N-methylethanamine
SMILESCNCCc1[nH]nc(-c2c(C)cc(C)cc2C)c1Br
InChIInChI=1S/C15H20BrN3/c1-9-7-10(2)13(11(3)8-9)15-14(16)12(18-19-15)5-6-17-4/h7-8,17H,5-6H2,1-4H3,(H,18,19)
InChIKeyWEESBZFRZVDDMQ-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.53
Rot. Bonds4

About 2-[4-bromo-3-(2,4,6-trimethylphenyl)-1H-pyrazol-5-yl]-N-methylethanamine

2-[4-bromo-3-(2,4,6-trimethylphenyl)-1H-pyrazol-5-yl]-N-methylethanamine (PubChem CID 84605001) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 2-[4-bromo-3-(2,4,6-trimethylphenyl)-1H-pyrazol-5-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[4-bromo-3-(2,4,6-trimethylphenyl)-1H-pyrazol-5-yl]-N-methylethanamine
PubChem CID84605001
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name2-[4-bromo-3-(2,4,6-trimethylphenyl)-1H-pyrazol-5-yl]-N-methylethanamine
SMILESCNCCc1[nH]nc(-c2c(C)cc(C)cc2C)c1Br
InChIInChI=1S/C15H20BrN3/c1-9-7-10(2)13(11(3)8-9)15-14(16)12(18-19-15)5-6-17-4/h7-8,17H,5-6H2,1-4H3,(H,18,19)
InChIKeyWEESBZFRZVDDMQ-UHFFFAOYSA-N
XLogP3.53
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(2,4,6-trimethylphenyl)-1H-pyrazol-5-yl]-N-methylethanamine?
The IUPAC name of 2-[4-bromo-3-(2,4,6-trimethylphenyl)-1H-pyrazol-5-yl]-N-methylethanamine (CID 84605001) is 2-[4-bromo-3-(2,4,6-trimethylphenyl)-1H-pyrazol-5-yl]-N-methylethanamine.
What is the SMILES notation for 2-[4-bromo-3-(2,4,6-trimethylphenyl)-1H-pyrazol-5-yl]-N-methylethanamine?
The canonical SMILES for 2-[4-bromo-3-(2,4,6-trimethylphenyl)-1H-pyrazol-5-yl]-N-methylethanamine is CNCCc1[nH]nc(-c2c(C)cc(C)cc2C)c1Br.
What is the InChIKey of 2-[4-bromo-3-(2,4,6-trimethylphenyl)-1H-pyrazol-5-yl]-N-methylethanamine?
The InChIKey is WEESBZFRZVDDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-9-7-10(2)13(11(3)8-9)15-14(16)12(18-19-15)5-6-17-4/h7-8,17H,5-6H2,1-4H3,(H,18,19).
What are the key properties of 2-[4-bromo-3-(2,4,6-trimethylphenyl)-1H-pyrazol-5-yl]-N-methylethanamine?
2-[4-bromo-3-(2,4,6-trimethylphenyl)-1H-pyrazol-5-yl]-N-methylethanamine has a molecular weight of 322.25 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(2,4,6-trimethylphenyl)-1H-pyrazol-5-yl]-N-methylethanamine is sourced from PubChem (CID 84605001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).