5-[[4-(bromomethyl)oxan-4-yl]methyl]-4-chloro-1-ethyl-3-methylpyrazole

C13H20BrClN2O — CID 66051062

IUPAC5-[[4-(bromomethyl)oxan-4-yl]methyl]-4-chloro-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(Cl)c1CC1(CBr)CCOCC1
InChIInChI=1S/C13H20BrClN2O/c1-3-17-11(12(15)10(2)16-17)8-13(9-14)4-6-18-7-5-13/h3-9H2,1-2H3
InChIKeyLBTZBCZARWNYQA-UHFFFAOYSA-N
MW335.67 g/mol
LogP3.60
Rot. Bonds4

About 5-[[4-(bromomethyl)oxan-4-yl]methyl]-4-chloro-1-ethyl-3-methylpyrazole

5-[[4-(bromomethyl)oxan-4-yl]methyl]-4-chloro-1-ethyl-3-methylpyrazole (PubChem CID 66051062) has the molecular formula C13H20BrClN2O and a molecular weight of 335.67 g/mol. Its IUPAC name is 5-[[4-(bromomethyl)oxan-4-yl]methyl]-4-chloro-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name5-[[4-(bromomethyl)oxan-4-yl]methyl]-4-chloro-1-ethyl-3-methylpyrazole
PubChem CID66051062
Molecular FormulaC13H20BrClN2O
Molecular Weight335.67 g/mol
Exact Mass334.04
IUPAC Name5-[[4-(bromomethyl)oxan-4-yl]methyl]-4-chloro-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(Cl)c1CC1(CBr)CCOCC1
InChIInChI=1S/C13H20BrClN2O/c1-3-17-11(12(15)10(2)16-17)8-13(9-14)4-6-18-7-5-13/h3-9H2,1-2H3
InChIKeyLBTZBCZARWNYQA-UHFFFAOYSA-N
XLogP3.60
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.67
LogP ≤ 53.60
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

5-[[3-(bromomethyl)oxolan-3-yl]methyl]-4-chloro-1,3-dimethylpyrazole
CID 66042437
[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methanol
CID 66024347
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methyloxan-4-amine
CID 113491072
4-chloro-1-ethyl-5-[(3-ethylazetidin-3-yl)methyl]-3-methylpyrazole
CID 79452376
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(4-methoxyoxan-4-yl)ethanamine
CID 116764431
5-[[1-(bromomethyl)cyclobutyl]methyl]-4-chloro-1,3-dimethylpyrazole
CID 66049102
1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclobutan-1-ol
CID 79081888
4-[[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl-methylamino]methyl]oxan-4-ol
CID 114953005
1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclopropyl]ethanamine
CID 106797396
N-[[3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-methyloxolan-3-yl]methyl]propan-2-amine
CID 114534723
5-(3-bromo-2,2-dimethylpropyl)-4-chloro-1-ethyl-3-methylpyrazole
CID 66048622
4-bromo-5-[[3-(bromomethyl)oxolan-3-yl]methyl]-1,3-dimethylpyrazole
CID 66048334

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(bromomethyl)oxan-4-yl]methyl]-4-chloro-1-ethyl-3-methylpyrazole?
The IUPAC name of 5-[[4-(bromomethyl)oxan-4-yl]methyl]-4-chloro-1-ethyl-3-methylpyrazole (CID 66051062) is 5-[[4-(bromomethyl)oxan-4-yl]methyl]-4-chloro-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 5-[[4-(bromomethyl)oxan-4-yl]methyl]-4-chloro-1-ethyl-3-methylpyrazole?
The canonical SMILES for 5-[[4-(bromomethyl)oxan-4-yl]methyl]-4-chloro-1-ethyl-3-methylpyrazole is CCn1nc(C)c(Cl)c1CC1(CBr)CCOCC1.
What is the InChIKey of 5-[[4-(bromomethyl)oxan-4-yl]methyl]-4-chloro-1-ethyl-3-methylpyrazole?
The InChIKey is LBTZBCZARWNYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrClN2O/c1-3-17-11(12(15)10(2)16-17)8-13(9-14)4-6-18-7-5-13/h3-9H2,1-2H3.
What are the key properties of 5-[[4-(bromomethyl)oxan-4-yl]methyl]-4-chloro-1-ethyl-3-methylpyrazole?
5-[[4-(bromomethyl)oxan-4-yl]methyl]-4-chloro-1-ethyl-3-methylpyrazole has a molecular weight of 335.67 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(bromomethyl)oxan-4-yl]methyl]-4-chloro-1-ethyl-3-methylpyrazole is sourced from PubChem (CID 66051062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).