4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-methylpyrazole

C12H12BrClN2O — CID 62126934

IUPAC4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-methylpyrazole
SMILESCn1cc(COc2ccc(CBr)cc2Cl)cn1
InChIInChI=1S/C12H12BrClN2O/c1-16-7-10(6-15-16)8-17-12-3-2-9(5-13)4-11(12)14/h2-4,6-7H,5,8H2,1H3
InChIKeyMFEHTWSCHXWCQN-UHFFFAOYSA-N
MW315.60 g/mol
LogP3.55
Rot. Bonds4

About 4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-methylpyrazole

4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-methylpyrazole (PubChem CID 62126934) has the molecular formula C12H12BrClN2O and a molecular weight of 315.60 g/mol. Its IUPAC name is 4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-methylpyrazole
PubChem CID62126934
Molecular FormulaC12H12BrClN2O
Molecular Weight315.60 g/mol
Exact Mass313.98
IUPAC Name4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-methylpyrazole
SMILESCn1cc(COc2ccc(CBr)cc2Cl)cn1
InChIInChI=1S/C12H12BrClN2O/c1-16-7-10(6-15-16)8-17-12-3-2-9(5-13)4-11(12)14/h2-4,6-7H,5,8H2,1H3
InChIKeyMFEHTWSCHXWCQN-UHFFFAOYSA-N
XLogP3.55
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.60
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-[(1-methylpyrazol-4-yl)methoxy]aniline
CID 19626971
4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-methylpyrazole
CID 62125859
4-[[2-chloro-4-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole
CID 62126933
[3-methoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanol
CID 28782967
4-[2-[4-(bromomethyl)-2-ethoxyphenoxy]ethyl]-1-methylpyrazole
CID 103003729
(1S)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]ethanamine
CID 78932663
5-bromo-2-[[4-(bromomethyl)-2-chlorophenoxy]methyl]pyridine
CID 104799142
[3-ethoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanol
CID 28782929
4-[(2-chloro-5-nitrophenoxy)methyl]-1-methylpyrazole
CID 79483172
4-[(2-bromo-5-fluorophenoxy)methyl]-1-methylpyrazole
CID 81496538
5-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]aniline
CID 19627126
4-[(4-chloro-3-fluorophenoxy)methyl]-1-methylpyrazole
CID 82704701

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-methylpyrazole?
The IUPAC name of 4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-methylpyrazole (CID 62126934) is 4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-methylpyrazole.
What is the SMILES notation for 4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-methylpyrazole?
The canonical SMILES for 4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-methylpyrazole is Cn1cc(COc2ccc(CBr)cc2Cl)cn1.
What is the InChIKey of 4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-methylpyrazole?
The InChIKey is MFEHTWSCHXWCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O/c1-16-7-10(6-15-16)8-17-12-3-2-9(5-13)4-11(12)14/h2-4,6-7H,5,8H2,1H3.
What are the key properties of 4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-methylpyrazole?
4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-methylpyrazole has a molecular weight of 315.60 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-methylpyrazole is sourced from PubChem (CID 62126934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).