5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-fluoroaniline

C12H13BrFN3 — CID 79579398

IUPAC5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-fluoroaniline
SMILESCc1c(CNc2cc(Br)ccc2F)cnn1C
InChIInChI=1S/C12H13BrFN3/c1-8-9(7-16-17(8)2)6-15-12-5-10(13)3-4-11(12)14/h3-5,7,15H,6H2,1-2H3
InChIKeyQMEDGLHEHKBHFW-UHFFFAOYSA-N
MW298.16 g/mol
LogP3.24
Rot. Bonds3

About 5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-fluoroaniline

5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-fluoroaniline (PubChem CID 79579398) has the molecular formula C12H13BrFN3 and a molecular weight of 298.16 g/mol. Its IUPAC name is 5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-fluoroaniline.

Molecular Properties

Compound Name5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-fluoroaniline
PubChem CID79579398
Molecular FormulaC12H13BrFN3
Molecular Weight298.16 g/mol
Exact Mass297.03
IUPAC Name5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-fluoroaniline
SMILESCc1c(CNc2cc(Br)ccc2F)cnn1C
InChIInChI=1S/C12H13BrFN3/c1-8-9(7-16-17(8)2)6-15-12-5-10(13)3-4-11(12)14/h3-5,7,15H,6H2,1-2H3
InChIKeyQMEDGLHEHKBHFW-UHFFFAOYSA-N
XLogP3.24
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylaniline
CID 79579238
3-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-fluorobenzoic acid
CID 79578895
4-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline
CID 79578438
4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylaniline
CID 79578705
2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline
CID 103846358
4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)aniline
CID 79579300
5-bromo-2-fluoro-N-[(3-methylimidazol-4-yl)methyl]aniline
CID 66117863
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline
CID 19619060
5-bromo-N-[(2-ethylphenyl)methyl]-2-fluoroaniline
CID 63423742
2-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzene-1,2-diamine
CID 106035268
5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-fluorobenzoic acid
CID 79578811
1-(2-bromo-5-chlorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 103859261

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-fluoroaniline?
The IUPAC name of 5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-fluoroaniline (CID 79579398) is 5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-fluoroaniline.
What is the SMILES notation for 5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-fluoroaniline?
The canonical SMILES for 5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-fluoroaniline is Cc1c(CNc2cc(Br)ccc2F)cnn1C.
What is the InChIKey of 5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-fluoroaniline?
The InChIKey is QMEDGLHEHKBHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3/c1-8-9(7-16-17(8)2)6-15-12-5-10(13)3-4-11(12)14/h3-5,7,15H,6H2,1-2H3.
What are the key properties of 5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-fluoroaniline?
5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-fluoroaniline has a molecular weight of 298.16 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-fluoroaniline is sourced from PubChem (CID 79579398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).