3-[(4-bromo-3-methylphenoxy)methyl]-1-methylpyrazole

C12H13BrN2O — CID 83133039

IUPAC3-[(4-bromo-3-methylphenoxy)methyl]-1-methylpyrazole
SMILESCc1cc(OCc2ccn(C)n2)ccc1Br
InChIInChI=1S/C12H13BrN2O/c1-9-7-11(3-4-12(9)13)16-8-10-5-6-15(2)14-10/h3-7H,8H2,1-2H3
InChIKeyYVNMEPZKQBUMPS-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.07
Rot. Bonds3

About 3-[(4-bromo-3-methylphenoxy)methyl]-1-methylpyrazole

3-[(4-bromo-3-methylphenoxy)methyl]-1-methylpyrazole (PubChem CID 83133039) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 3-[(4-bromo-3-methylphenoxy)methyl]-1-methylpyrazole.

Molecular Properties

Compound Name3-[(4-bromo-3-methylphenoxy)methyl]-1-methylpyrazole
PubChem CID83133039
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name3-[(4-bromo-3-methylphenoxy)methyl]-1-methylpyrazole
SMILESCc1cc(OCc2ccn(C)n2)ccc1Br
InChIInChI=1S/C12H13BrN2O/c1-9-7-11(3-4-12(9)13)16-8-10-5-6-15(2)14-10/h3-7H,8H2,1-2H3
InChIKeyYVNMEPZKQBUMPS-UHFFFAOYSA-N
XLogP3.07
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[(1-methylpyrazol-3-yl)methoxy]phenyl]methanamine
CID 82866670
2-[(4-bromo-3-methylphenoxy)methyl]-4-methoxy-6-methylpyridine
CID 83133204
4-[(4-bromo-3-methylphenoxy)methyl]pyrimidin-2-amine
CID 112751405
[3-[(1-methylpyrazol-3-yl)methoxy]phenyl]methanol
CID 82866640
7-[(1-methylpyrazol-3-yl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 114090592
1-[4-[(1-methylpyrazol-3-yl)methoxy]phenyl]ethanone
CID 82842996
2-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzenecarbothioamide
CID 82865850
3,5-dimethyl-4-[(1-methylpyrazol-3-yl)methoxy]benzonitrile
CID 82866204
[4-[(4-bromo-3-methylphenoxy)methyl]-1,3-thiazol-2-yl]methanamine
CID 83134833
2-[(4-bromo-3-methylphenoxy)methyl]-1,3-thiazole
CID 115318324
[6-[(4-bromo-3-methylphenoxy)methyl]-2-pyridinyl]hydrazine
CID 83140991
2-[4-[(1-methylpyrazol-3-yl)methoxy]phenyl]acetic acid
CID 82866163

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-methylphenoxy)methyl]-1-methylpyrazole?
The IUPAC name of 3-[(4-bromo-3-methylphenoxy)methyl]-1-methylpyrazole (CID 83133039) is 3-[(4-bromo-3-methylphenoxy)methyl]-1-methylpyrazole.
What is the SMILES notation for 3-[(4-bromo-3-methylphenoxy)methyl]-1-methylpyrazole?
The canonical SMILES for 3-[(4-bromo-3-methylphenoxy)methyl]-1-methylpyrazole is Cc1cc(OCc2ccn(C)n2)ccc1Br.
What is the InChIKey of 3-[(4-bromo-3-methylphenoxy)methyl]-1-methylpyrazole?
The InChIKey is YVNMEPZKQBUMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-9-7-11(3-4-12(9)13)16-8-10-5-6-15(2)14-10/h3-7H,8H2,1-2H3.
What are the key properties of 3-[(4-bromo-3-methylphenoxy)methyl]-1-methylpyrazole?
3-[(4-bromo-3-methylphenoxy)methyl]-1-methylpyrazole has a molecular weight of 281.15 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-methylphenoxy)methyl]-1-methylpyrazole is sourced from PubChem (CID 83133039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).