5-[(3-bromo-5-fluorophenoxy)methyl]-4-chloro-1,3-dimethylpyrazole

C12H11BrClFN2O — CID 81331692

IUPAC5-[(3-bromo-5-fluorophenoxy)methyl]-4-chloro-1,3-dimethylpyrazole
SMILESCc1nn(C)c(COc2cc(F)cc(Br)c2)c1Cl
InChIInChI=1S/C12H11BrClFN2O/c1-7-12(14)11(17(2)16-7)6-18-10-4-8(13)3-9(15)5-10/h3-5H,6H2,1-2H3
InChIKeyQVONJGRQNVUHMN-UHFFFAOYSA-N
MW333.59 g/mol
LogP3.86
Rot. Bonds3

About 5-[(3-bromo-5-fluorophenoxy)methyl]-4-chloro-1,3-dimethylpyrazole

5-[(3-bromo-5-fluorophenoxy)methyl]-4-chloro-1,3-dimethylpyrazole (PubChem CID 81331692) has the molecular formula C12H11BrClFN2O and a molecular weight of 333.59 g/mol. Its IUPAC name is 5-[(3-bromo-5-fluorophenoxy)methyl]-4-chloro-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-[(3-bromo-5-fluorophenoxy)methyl]-4-chloro-1,3-dimethylpyrazole
PubChem CID81331692
Molecular FormulaC12H11BrClFN2O
Molecular Weight333.59 g/mol
Exact Mass331.97
IUPAC Name5-[(3-bromo-5-fluorophenoxy)methyl]-4-chloro-1,3-dimethylpyrazole
SMILESCc1nn(C)c(COc2cc(F)cc(Br)c2)c1Cl
InChIInChI=1S/C12H11BrClFN2O/c1-7-12(14)11(17(2)16-7)6-18-10-4-8(13)3-9(15)5-10/h3-5H,6H2,1-2H3
InChIKeyQVONJGRQNVUHMN-UHFFFAOYSA-N
XLogP3.86
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.59
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone
CID 66424220
3,5-dibromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzoic acid
CID 107738508
5-bromo-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarbothioamide
CID 83146255
[4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-3-fluorophenyl]methanamine
CID 107686227
4-chloro-1,3-dimethyl-5-[(1-propan-2-ylpyrazol-4-yl)oxymethyl]pyrazole
CID 116805241
1-bromo-3-[(4-ethylphenyl)methoxy]-5-fluorobenzene
CID 81332352
2-chloro-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarboximidamide
CID 102724521
O-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]hydroxylamine
CID 79427033
5-[(3-bromo-5-fluorophenoxy)methyl]-1-ethyl-1,2,4-triazole
CID 81331786
3-bromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenesulfonamide
CID 82912822
1-[5-(3-bromo-5-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 81332320
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 79588486

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-5-fluorophenoxy)methyl]-4-chloro-1,3-dimethylpyrazole?
The IUPAC name of 5-[(3-bromo-5-fluorophenoxy)methyl]-4-chloro-1,3-dimethylpyrazole (CID 81331692) is 5-[(3-bromo-5-fluorophenoxy)methyl]-4-chloro-1,3-dimethylpyrazole.
What is the SMILES notation for 5-[(3-bromo-5-fluorophenoxy)methyl]-4-chloro-1,3-dimethylpyrazole?
The canonical SMILES for 5-[(3-bromo-5-fluorophenoxy)methyl]-4-chloro-1,3-dimethylpyrazole is Cc1nn(C)c(COc2cc(F)cc(Br)c2)c1Cl.
What is the InChIKey of 5-[(3-bromo-5-fluorophenoxy)methyl]-4-chloro-1,3-dimethylpyrazole?
The InChIKey is QVONJGRQNVUHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClFN2O/c1-7-12(14)11(17(2)16-7)6-18-10-4-8(13)3-9(15)5-10/h3-5H,6H2,1-2H3.
What are the key properties of 5-[(3-bromo-5-fluorophenoxy)methyl]-4-chloro-1,3-dimethylpyrazole?
5-[(3-bromo-5-fluorophenoxy)methyl]-4-chloro-1,3-dimethylpyrazole has a molecular weight of 333.59 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-5-fluorophenoxy)methyl]-4-chloro-1,3-dimethylpyrazole is sourced from PubChem (CID 81331692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).