5-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,4-difluoroaniline

C14H16BrF2N3 — CID 102853336

IUPAC5-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,4-difluoroaniline
SMILESCCc1cc(CNc2cc(Br)c(F)cc2F)n(CC)n1
InChIInChI=1S/C14H16BrF2N3/c1-3-9-5-10(20(4-2)19-9)8-18-14-6-11(15)12(16)7-13(14)17/h5-7,18H,3-4,8H2,1-2H3
InChIKeyGZIUSLMFJAWFRK-UHFFFAOYSA-N
MW344.20 g/mol
LogP4.12
Rot. Bonds5

About 5-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,4-difluoroaniline

5-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,4-difluoroaniline (PubChem CID 102853336) has the molecular formula C14H16BrF2N3 and a molecular weight of 344.20 g/mol. Its IUPAC name is 5-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,4-difluoroaniline.

Molecular Properties

Compound Name5-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,4-difluoroaniline
PubChem CID102853336
Molecular FormulaC14H16BrF2N3
Molecular Weight344.20 g/mol
Exact Mass343.05
IUPAC Name5-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,4-difluoroaniline
SMILESCCc1cc(CNc2cc(Br)c(F)cc2F)n(CC)n1
InChIInChI=1S/C14H16BrF2N3/c1-3-9-5-10(20(4-2)19-9)8-18-14-6-11(15)12(16)7-13(14)17/h5-7,18H,3-4,8H2,1-2H3
InChIKeyGZIUSLMFJAWFRK-UHFFFAOYSA-N
XLogP4.12
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,5-difluoroaniline
CID 107610899
N-[(1,3-diethylpyrazol-5-yl)methyl]-3-fluoro-5-methylaniline
CID 79055004
4-chloro-N-[(1,3-diethylpyrazol-5-yl)methyl]-2-iodoaniline
CID 107634866
N-[(1,3-diethylpyrazol-5-yl)methyl]-3-iodopropan-1-amine
CID 114503610
2-bromo-5-chloro-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]aniline
CID 81281056
5-bromo-2,4-difluoro-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 102852701
2-[(1,3-diethylpyrazol-5-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852272
4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]butan-1-amine
CID 106844918
5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluoro-2-methylaniline
CID 103271245
5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline
CID 102852740
5-bromo-2,4-difluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 102853055
N-[(1,3-diethylpyrazol-5-yl)methyl]piperidin-1-amine
CID 83013960

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,4-difluoroaniline?
The IUPAC name of 5-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,4-difluoroaniline (CID 102853336) is 5-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,4-difluoroaniline.
What is the SMILES notation for 5-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,4-difluoroaniline?
The canonical SMILES for 5-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,4-difluoroaniline is CCc1cc(CNc2cc(Br)c(F)cc2F)n(CC)n1.
What is the InChIKey of 5-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,4-difluoroaniline?
The InChIKey is GZIUSLMFJAWFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2N3/c1-3-9-5-10(20(4-2)19-9)8-18-14-6-11(15)12(16)7-13(14)17/h5-7,18H,3-4,8H2,1-2H3.
What are the key properties of 5-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,4-difluoroaniline?
5-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,4-difluoroaniline has a molecular weight of 344.20 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,4-difluoroaniline is sourced from PubChem (CID 102853336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).