4-bromo-5-[(4-bromooxan-3-yl)methyl]-1-ethyl-3-methylpyrazole

C12H18Br2N2O — CID 106471712

IUPAC4-bromo-5-[(4-bromooxan-3-yl)methyl]-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(Br)c1CC1COCCC1Br
InChIInChI=1S/C12H18Br2N2O/c1-3-16-11(12(14)8(2)15-16)6-9-7-17-5-4-10(9)13/h9-10H,3-7H2,1-2H3
InChIKeyYAGRPJYUBSOXES-UHFFFAOYSA-N
MW366.10 g/mol
LogP3.32
Rot. Bonds3

About 4-bromo-5-[(4-bromooxan-3-yl)methyl]-1-ethyl-3-methylpyrazole

4-bromo-5-[(4-bromooxan-3-yl)methyl]-1-ethyl-3-methylpyrazole (PubChem CID 106471712) has the molecular formula C12H18Br2N2O and a molecular weight of 366.10 g/mol. Its IUPAC name is 4-bromo-5-[(4-bromooxan-3-yl)methyl]-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name4-bromo-5-[(4-bromooxan-3-yl)methyl]-1-ethyl-3-methylpyrazole
PubChem CID106471712
Molecular FormulaC12H18Br2N2O
Molecular Weight366.10 g/mol
Exact Mass363.98
IUPAC Name4-bromo-5-[(4-bromooxan-3-yl)methyl]-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(Br)c1CC1COCCC1Br
InChIInChI=1S/C12H18Br2N2O/c1-3-16-11(12(14)8(2)15-16)6-9-7-17-5-4-10(9)13/h9-10H,3-7H2,1-2H3
InChIKeyYAGRPJYUBSOXES-UHFFFAOYSA-N
XLogP3.32
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.10
LogP ≤ 53.32
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

4-Bromo-5-[(4-fluorooxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile
CID 67157618
4-[(4-Bromo-1,3-diethylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine
CID 103392486
4-[(4-Bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine
CID 103392533
4-[(4-Bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine
CID 103392695
4-[(4-Bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine
CID 113810894
3-[3-(4-Bromo-1,3-dimethylpyrazol-5-yl)-2-fluoro-2-methylpropyl]morpholine
CID 116011253
3-[3-(4-Bromo-1,3-diethylpyrazol-5-yl)-2-fluoro-2-methylpropyl]morpholine
CID 116011255
3-[3-(4-Bromo-1-ethyl-3-methylpyrazol-5-yl)-2-fluoro-2-methylpropyl]morpholine
CID 116011314
3-[3-(4-Bromo-3-ethyl-1-methylpyrazol-5-yl)-2-fluoro-2-methylpropyl]morpholine
CID 116011396
4-Bromo-1-methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole
CID 116862061
3-(4-Bromo-5-ethyl-1-propylpyrazol-3-yl)propan-1-ol
CID 66958927
4-bromo-1-(2-methoxyethyl)-5-(tetrahydro-2H-pyran-4-ylmethyl)-1H-pyrazole-3-carbonitrile
CID 67157670

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(4-bromooxan-3-yl)methyl]-1-ethyl-3-methylpyrazole?
The IUPAC name of 4-bromo-5-[(4-bromooxan-3-yl)methyl]-1-ethyl-3-methylpyrazole (CID 106471712) is 4-bromo-5-[(4-bromooxan-3-yl)methyl]-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 4-bromo-5-[(4-bromooxan-3-yl)methyl]-1-ethyl-3-methylpyrazole?
The canonical SMILES for 4-bromo-5-[(4-bromooxan-3-yl)methyl]-1-ethyl-3-methylpyrazole is CCn1nc(C)c(Br)c1CC1COCCC1Br.
What is the InChIKey of 4-bromo-5-[(4-bromooxan-3-yl)methyl]-1-ethyl-3-methylpyrazole?
The InChIKey is YAGRPJYUBSOXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Br2N2O/c1-3-16-11(12(14)8(2)15-16)6-9-7-17-5-4-10(9)13/h9-10H,3-7H2,1-2H3.
What are the key properties of 4-bromo-5-[(4-bromooxan-3-yl)methyl]-1-ethyl-3-methylpyrazole?
4-bromo-5-[(4-bromooxan-3-yl)methyl]-1-ethyl-3-methylpyrazole has a molecular weight of 366.10 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(4-bromooxan-3-yl)methyl]-1-ethyl-3-methylpyrazole is sourced from PubChem (CID 106471712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).