2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-N-methylethanamine

C13H16BrN3 — CID 115464339

IUPAC2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-N-methylethanamine
SMILESCNCCc1ccccc1Cn1cc(Br)cn1
InChIInChI=1S/C13H16BrN3/c1-15-7-6-11-4-2-3-5-12(11)9-17-10-13(14)8-16-17/h2-5,8,10,15H,6-7,9H2,1H3
InChIKeyJMIYMMLSFIWJJZ-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.46
Rot. Bonds5

About 2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-N-methylethanamine

2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-N-methylethanamine (PubChem CID 115464339) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-N-methylethanamine.

Molecular Properties

Compound Name2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-N-methylethanamine
PubChem CID115464339
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-N-methylethanamine
SMILESCNCCc1ccccc1Cn1cc(Br)cn1
InChIInChI=1S/C13H16BrN3/c1-15-7-6-11-4-2-3-5-12(11)9-17-10-13(14)8-16-17/h2-5,8,10,15H,6-7,9H2,1H3
InChIKeyJMIYMMLSFIWJJZ-UHFFFAOYSA-N
XLogP2.46
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-N-methylethanamine?
The IUPAC name of 2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-N-methylethanamine (CID 115464339) is 2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-N-methylethanamine.
What is the SMILES notation for 2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-N-methylethanamine?
The canonical SMILES for 2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-N-methylethanamine is CNCCc1ccccc1Cn1cc(Br)cn1.
What is the InChIKey of 2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-N-methylethanamine?
The InChIKey is JMIYMMLSFIWJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-15-7-6-11-4-2-3-5-12(11)9-17-10-13(14)8-16-17/h2-5,8,10,15H,6-7,9H2,1H3.
What are the key properties of 2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-N-methylethanamine?
2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-N-methylethanamine has a molecular weight of 294.20 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-N-methylethanamine is sourced from PubChem (CID 115464339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).