3-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline

C11H11BrFN3 — CID 115909467

IUPAC3-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
SMILESCc1[nH]ncc1CNc1ccc(F)c(Br)c1
InChIInChI=1S/C11H11BrFN3/c1-7-8(6-15-16-7)5-14-9-2-3-11(13)10(12)4-9/h2-4,6,14H,5H2,1H3,(H,15,16)
InChIKeyXLWDXGZYAMGMFP-UHFFFAOYSA-N
MW284.13 g/mol
LogP3.23
Rot. Bonds3

About 3-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline

3-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline (PubChem CID 115909467) has the molecular formula C11H11BrFN3 and a molecular weight of 284.13 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
PubChem CID115909467
Molecular FormulaC11H11BrFN3
Molecular Weight284.13 g/mol
Exact Mass283.01
IUPAC Name3-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
SMILESCc1[nH]ncc1CNc1ccc(F)c(Br)c1
InChIInChI=1S/C11H11BrFN3/c1-7-8(6-15-16-7)5-14-9-2-3-11(13)10(12)4-9/h2-4,6,14H,5H2,1H3,(H,15,16)
InChIKeyXLWDXGZYAMGMFP-UHFFFAOYSA-N
XLogP3.23
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.13
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 63998059
3-fluoro-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43663743
5-bromo-6-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]pyridin-3-amine
CID 139018915
3-iodo-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43716345
2-fluoro-5-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43663705
4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107788411
1-(2-bromo-5-fluorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine
CID 54902511
3-chloro-4-(difluoromethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43663580
1-(2-fluoro-5-methylphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine
CID 103699779
N-methyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzamide
CID 43683696
3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline
CID 54896383
3-chloro-4-ethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 54864056

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline?
The IUPAC name of 3-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline (CID 115909467) is 3-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline?
The canonical SMILES for 3-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline is Cc1[nH]ncc1CNc1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline?
The InChIKey is XLWDXGZYAMGMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3/c1-7-8(6-15-16-7)5-14-9-2-3-11(13)10(12)4-9/h2-4,6,14H,5H2,1H3,(H,15,16).
What are the key properties of 3-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline?
3-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline has a molecular weight of 284.13 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 115909467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).