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

C12H14BrN3 — CID 61036315

IUPACN-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(-n2cc(Br)cn2)cc1
InChIInChI=1S/C12H14BrN3/c1-2-14-7-10-3-5-12(6-4-10)16-9-11(13)8-15-16/h3-6,8-9,14H,2,7H2,1H3
InChIKeyHLCLULWLSWLLRM-UHFFFAOYSA-N
MW280.17 g/mol
LogP2.74
Rot. Bonds4

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

N-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]ethanamine (PubChem CID 61036315) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is N-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]ethanamine
PubChem CID61036315
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC NameN-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(-n2cc(Br)cn2)cc1
InChIInChI=1S/C12H14BrN3/c1-2-14-7-10-3-5-12(6-4-10)16-9-11(13)8-15-16/h3-6,8-9,14H,2,7H2,1H3
InChIKeyHLCLULWLSWLLRM-UHFFFAOYSA-N
XLogP2.74
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]ethanamine
CID 60958392
N-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 55148000
2-[4-(4-bromopyrazol-1-yl)phenyl]ethanol
CID 117420978
4-bromo-1-(4-bromophenyl)pyrazole
CID 15940041
N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]propan-1-amine
CID 55024110
2-[4-(4-bromopyrazol-1-yl)phenyl]ethanamine
CID 63816251
N-[[6-(4-bromopyrazol-1-yl)-3-pyridinyl]methyl]propan-1-amine
CID 55059708
4-(4-bromopyrazol-1-yl)-N-methylbenzamide
CID 47027650
1-(4-bromophenyl)-4-ethylpyrazole
CID 84804013
N-[4-(4-bromopyrazol-1-yl)phenyl]formamide
CID 168652639
N-[[2-(4-bromopyrazol-1-yl)-4-methylpyrimidin-5-yl]methyl]ethanamine
CID 83189565
1-(4-bromophenyl)-N-[2-(ethylamino)ethyl]pyrazole-4-carboxamide;hydrochloride
CID 119508703

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]ethanamine (CID 61036315) is N-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]ethanamine is CCNCc1ccc(-n2cc(Br)cn2)cc1.
What is the InChIKey of N-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]ethanamine?
The InChIKey is HLCLULWLSWLLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c1-2-14-7-10-3-5-12(6-4-10)16-9-11(13)8-15-16/h3-6,8-9,14H,2,7H2,1H3.
What are the key properties of N-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]ethanamine?
N-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]ethanamine has a molecular weight of 280.17 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]ethanamine is sourced from PubChem (CID 61036315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).