N-[[2-(4-bromopyrazol-1-yl)-5-fluorophenyl]methyl]propan-1-amine

C13H15BrFN3 — CID 54909608

IUPACN-[[2-(4-bromopyrazol-1-yl)-5-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)ccc1-n1cc(Br)cn1
InChIInChI=1S/C13H15BrFN3/c1-2-5-16-7-10-6-12(15)3-4-13(10)18-9-11(14)8-17-18/h3-4,6,8-9,16H,2,5,7H2,1H3
InChIKeyZGGRNHQJMAZEBV-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.27
Rot. Bonds5

About N-[[2-(4-bromopyrazol-1-yl)-5-fluorophenyl]methyl]propan-1-amine

N-[[2-(4-bromopyrazol-1-yl)-5-fluorophenyl]methyl]propan-1-amine (PubChem CID 54909608) has the molecular formula C13H15BrFN3 and a molecular weight of 312.19 g/mol. Its IUPAC name is N-[[2-(4-bromopyrazol-1-yl)-5-fluorophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(4-bromopyrazol-1-yl)-5-fluorophenyl]methyl]propan-1-amine
PubChem CID54909608
Molecular FormulaC13H15BrFN3
Molecular Weight312.19 g/mol
Exact Mass311.04
IUPAC NameN-[[2-(4-bromopyrazol-1-yl)-5-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)ccc1-n1cc(Br)cn1
InChIInChI=1S/C13H15BrFN3/c1-2-5-16-7-10-6-12(15)3-4-13(10)18-9-11(14)8-17-18/h3-4,6,8-9,16H,2,5,7H2,1H3
InChIKeyZGGRNHQJMAZEBV-UHFFFAOYSA-N
XLogP3.27
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[5-fluoro-2-(3-methylpyrazol-1-yl)phenyl]methyl]propan-1-amine
CID 62489506
1-[4-fluoro-2-(propylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile
CID 62950682
N-[[6-(4-bromopyrazol-1-yl)-3-pyridinyl]methyl]propan-1-amine
CID 55059708
N-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66205048
N-[[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine
CID 63071728
N-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]ethanamine
CID 43314015
(1R)-1-[2-(4-bromopyrazol-1-yl)-5-fluorophenyl]ethanamine
CID 63369135
(1R)-1-[2-(4-bromopyrazol-1-yl)-5-fluorophenyl]ethanol
CID 63372226
1-[4-fluoro-2-[(2-methylpropylamino)methyl]phenyl]pyrazole-4-carboxamide
CID 64781223
N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
CID 62729753
N-[[5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-1-amine
CID 63813190
N-[[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]methyl]propan-2-amine
CID 54910009

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromopyrazol-1-yl)-5-fluorophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(4-bromopyrazol-1-yl)-5-fluorophenyl]methyl]propan-1-amine (CID 54909608) is N-[[2-(4-bromopyrazol-1-yl)-5-fluorophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(4-bromopyrazol-1-yl)-5-fluorophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(4-bromopyrazol-1-yl)-5-fluorophenyl]methyl]propan-1-amine is CCCNCc1cc(F)ccc1-n1cc(Br)cn1.
What is the InChIKey of N-[[2-(4-bromopyrazol-1-yl)-5-fluorophenyl]methyl]propan-1-amine?
The InChIKey is ZGGRNHQJMAZEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3/c1-2-5-16-7-10-6-12(15)3-4-13(10)18-9-11(14)8-17-18/h3-4,6,8-9,16H,2,5,7H2,1H3.
What are the key properties of N-[[2-(4-bromopyrazol-1-yl)-5-fluorophenyl]methyl]propan-1-amine?
N-[[2-(4-bromopyrazol-1-yl)-5-fluorophenyl]methyl]propan-1-amine has a molecular weight of 312.19 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromopyrazol-1-yl)-5-fluorophenyl]methyl]propan-1-amine is sourced from PubChem (CID 54909608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).