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

C14H16BrF2N3 — CID 107610899

IUPAC4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,5-difluoroaniline
SMILESCCc1cc(CNc2cc(F)c(Br)cc2F)n(CC)n1
InChIInChI=1S/C14H16BrF2N3/c1-3-9-5-10(20(4-2)19-9)8-18-14-7-12(16)11(15)6-13(14)17/h5-7,18H,3-4,8H2,1-2H3
InChIKeyMEGZBYGQHVZGPK-UHFFFAOYSA-N
MW344.20 g/mol
LogP4.12
Rot. Bonds5

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

4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,5-difluoroaniline (PubChem CID 107610899) has the molecular formula C14H16BrF2N3 and a molecular weight of 344.20 g/mol. Its IUPAC name is 4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,5-difluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,5-difluoroaniline
PubChem CID107610899
Molecular FormulaC14H16BrF2N3
Molecular Weight344.20 g/mol
Exact Mass343.05
IUPAC Name4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,5-difluoroaniline
SMILESCCc1cc(CNc2cc(F)c(Br)cc2F)n(CC)n1
InChIInChI=1S/C14H16BrF2N3/c1-3-9-5-10(20(4-2)19-9)8-18-14-7-12(16)11(15)6-13(14)17/h5-7,18H,3-4,8H2,1-2H3
InChIKeyMEGZBYGQHVZGPK-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

5-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,4-difluoroaniline
CID 102853336
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
4-bromo-2,5-difluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 114015399
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-[(4-bromo-2,5-difluoroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine
CID 107609410
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
1-(4-bromo-2-fluorophenyl)-2-(1,3-diethylpyrazol-5-yl)ethanone
CID 114905757
4-bromo-2,5-difluoro-N-(pyrimidin-4-ylmethyl)aniline
CID 107609420

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,5-difluoroaniline?
The IUPAC name of 4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,5-difluoroaniline (CID 107610899) is 4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,5-difluoroaniline.
What is the SMILES notation for 4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,5-difluoroaniline?
The canonical SMILES for 4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,5-difluoroaniline is CCc1cc(CNc2cc(F)c(Br)cc2F)n(CC)n1.
What is the InChIKey of 4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,5-difluoroaniline?
The InChIKey is MEGZBYGQHVZGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2N3/c1-3-9-5-10(20(4-2)19-9)8-18-14-7-12(16)11(15)6-13(14)17/h5-7,18H,3-4,8H2,1-2H3.
What are the key properties of 4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,5-difluoroaniline?
4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,5-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 4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,5-difluoroaniline is sourced from PubChem (CID 107610899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).