N-[[3-(3-bromophenyl)-1H-pyrazol-5-yl]methyl]ethanamine

C12H14BrN3 — CID 62112177

IUPACN-[[3-(3-bromophenyl)-1H-pyrazol-5-yl]methyl]ethanamine
SMILESCCNCc1cc(-c2cccc(Br)c2)n[nH]1
InChIInChI=1S/C12H14BrN3/c1-2-14-8-11-7-12(16-15-11)9-4-3-5-10(13)6-9/h3-7,14H,2,8H2,1H3,(H,15,16)
InChIKeyUBGTYUDQXWSFNF-UHFFFAOYSA-N
MW280.17 g/mol
LogP2.95
Rot. Bonds4

About N-[[3-(3-bromophenyl)-1H-pyrazol-5-yl]methyl]ethanamine

N-[[3-(3-bromophenyl)-1H-pyrazol-5-yl]methyl]ethanamine (PubChem CID 62112177) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is N-[[3-(3-bromophenyl)-1H-pyrazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(3-bromophenyl)-1H-pyrazol-5-yl]methyl]ethanamine
PubChem CID62112177
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC NameN-[[3-(3-bromophenyl)-1H-pyrazol-5-yl]methyl]ethanamine
SMILESCCNCc1cc(-c2cccc(Br)c2)n[nH]1
InChIInChI=1S/C12H14BrN3/c1-2-14-8-11-7-12(16-15-11)9-4-3-5-10(13)6-9/h3-7,14H,2,8H2,1H3,(H,15,16)
InChIKeyUBGTYUDQXWSFNF-UHFFFAOYSA-N
XLogP2.95
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-bromophenyl)-1H-pyrazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[3-(3-bromophenyl)-1H-pyrazol-5-yl]methyl]ethanamine (CID 62112177) is N-[[3-(3-bromophenyl)-1H-pyrazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(3-bromophenyl)-1H-pyrazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-(3-bromophenyl)-1H-pyrazol-5-yl]methyl]ethanamine is CCNCc1cc(-c2cccc(Br)c2)n[nH]1.
What is the InChIKey of N-[[3-(3-bromophenyl)-1H-pyrazol-5-yl]methyl]ethanamine?
The InChIKey is UBGTYUDQXWSFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c1-2-14-8-11-7-12(16-15-11)9-4-3-5-10(13)6-9/h3-7,14H,2,8H2,1H3,(H,15,16).
What are the key properties of N-[[3-(3-bromophenyl)-1H-pyrazol-5-yl]methyl]ethanamine?
N-[[3-(3-bromophenyl)-1H-pyrazol-5-yl]methyl]ethanamine has a molecular weight of 280.17 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-bromophenyl)-1H-pyrazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 62112177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).