4-bromo-5-[(5-bromo-2,3-difluorophenoxy)methyl]-1,3-dimethylpyrazole

C12H10Br2F2N2O — CID 107098457

IUPAC4-bromo-5-[(5-bromo-2,3-difluorophenoxy)methyl]-1,3-dimethylpyrazole
SMILESCc1nn(C)c(COc2cc(Br)cc(F)c2F)c1Br
InChIInChI=1S/C12H10Br2F2N2O/c1-6-11(14)9(18(2)17-6)5-19-10-4-7(13)3-8(15)12(10)16/h3-4H,5H2,1-2H3
InChIKeyMBXRAJBTKUQIKC-UHFFFAOYSA-N
MW396.03 g/mol
LogP4.11
Rot. Bonds3

About 4-bromo-5-[(5-bromo-2,3-difluorophenoxy)methyl]-1,3-dimethylpyrazole

4-bromo-5-[(5-bromo-2,3-difluorophenoxy)methyl]-1,3-dimethylpyrazole (PubChem CID 107098457) has the molecular formula C12H10Br2F2N2O and a molecular weight of 396.03 g/mol. Its IUPAC name is 4-bromo-5-[(5-bromo-2,3-difluorophenoxy)methyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-bromo-5-[(5-bromo-2,3-difluorophenoxy)methyl]-1,3-dimethylpyrazole
PubChem CID107098457
Molecular FormulaC12H10Br2F2N2O
Molecular Weight396.03 g/mol
Exact Mass393.91
IUPAC Name4-bromo-5-[(5-bromo-2,3-difluorophenoxy)methyl]-1,3-dimethylpyrazole
SMILESCc1nn(C)c(COc2cc(Br)cc(F)c2F)c1Br
InChIInChI=1S/C12H10Br2F2N2O/c1-6-11(14)9(18(2)17-6)5-19-10-4-7(13)3-8(15)12(10)16/h3-4H,5H2,1-2H3
InChIKeyMBXRAJBTKUQIKC-UHFFFAOYSA-N
XLogP4.11
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.03
LogP ≤ 54.11
H-Bond Donors ≤ 50
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-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]aniline
CID 103008965
4-bromo-5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole
CID 115962382
(1S)-1-[5-bromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]ethanol
CID 79025773
(1S)-1-[5-bromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]ethanamine
CID 79025715
1-(4-bromo-2,6-difluorophenyl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanone
CID 114982154
4-bromo-5-[(4-ethyl-2-methoxyphenoxy)methyl]-1,3-dimethylpyrazole
CID 107667685
4-[(5-bromo-2,3-difluorophenoxy)methyl]-2-methyl-1,3-thiazole
CID 107098783
4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]benzamide
CID 106955563
5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]quinoline
CID 103045463
3-[(5-bromo-2,3-difluorophenoxy)methyl]-1-pentan-3-ylpyrazole
CID 107098632
4-bromo-1,3-dimethyl-5-[(1-methylpyrazol-4-yl)oxymethyl]pyrazole
CID 116794058
5-bromo-1-[(2,5-dimethylphenyl)methoxy]-2,3-difluorobenzene
CID 107098576

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(5-bromo-2,3-difluorophenoxy)methyl]-1,3-dimethylpyrazole?
The IUPAC name of 4-bromo-5-[(5-bromo-2,3-difluorophenoxy)methyl]-1,3-dimethylpyrazole (CID 107098457) is 4-bromo-5-[(5-bromo-2,3-difluorophenoxy)methyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 4-bromo-5-[(5-bromo-2,3-difluorophenoxy)methyl]-1,3-dimethylpyrazole?
The canonical SMILES for 4-bromo-5-[(5-bromo-2,3-difluorophenoxy)methyl]-1,3-dimethylpyrazole is Cc1nn(C)c(COc2cc(Br)cc(F)c2F)c1Br.
What is the InChIKey of 4-bromo-5-[(5-bromo-2,3-difluorophenoxy)methyl]-1,3-dimethylpyrazole?
The InChIKey is MBXRAJBTKUQIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2F2N2O/c1-6-11(14)9(18(2)17-6)5-19-10-4-7(13)3-8(15)12(10)16/h3-4H,5H2,1-2H3.
What are the key properties of 4-bromo-5-[(5-bromo-2,3-difluorophenoxy)methyl]-1,3-dimethylpyrazole?
4-bromo-5-[(5-bromo-2,3-difluorophenoxy)methyl]-1,3-dimethylpyrazole has a molecular weight of 396.03 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(5-bromo-2,3-difluorophenoxy)methyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 107098457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).