3,5-dibromo-1-(3-methoxy-3-methylbutyl)pyrazole

C9H14Br2N2O — CID 102975350

IUPAC3,5-dibromo-1-(3-methoxy-3-methylbutyl)pyrazole
SMILESCOC(C)(C)CCn1nc(Br)cc1Br
InChIInChI=1S/C9H14Br2N2O/c1-9(2,14-3)4-5-13-8(11)6-7(10)12-13/h6H,4-5H2,1-3H3
InChIKeyDBAGVIBNNMUQDG-UHFFFAOYSA-N
MW326.03 g/mol
LogP3.22
Rot. Bonds4

About 3,5-dibromo-1-(3-methoxy-3-methylbutyl)pyrazole

3,5-dibromo-1-(3-methoxy-3-methylbutyl)pyrazole (PubChem CID 102975350) has the molecular formula C9H14Br2N2O and a molecular weight of 326.03 g/mol. Its IUPAC name is 3,5-dibromo-1-(3-methoxy-3-methylbutyl)pyrazole.

Molecular Properties

Compound Name3,5-dibromo-1-(3-methoxy-3-methylbutyl)pyrazole
PubChem CID102975350
Molecular FormulaC9H14Br2N2O
Molecular Weight326.03 g/mol
Exact Mass323.95
IUPAC Name3,5-dibromo-1-(3-methoxy-3-methylbutyl)pyrazole
SMILESCOC(C)(C)CCn1nc(Br)cc1Br
InChIInChI=1S/C9H14Br2N2O/c1-9(2,14-3)4-5-13-8(11)6-7(10)12-13/h6H,4-5H2,1-3H3
InChIKeyDBAGVIBNNMUQDG-UHFFFAOYSA-N
XLogP3.22
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.03
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-1-(3-methoxy-3-methylbutyl)pyrazole?
The IUPAC name of 3,5-dibromo-1-(3-methoxy-3-methylbutyl)pyrazole (CID 102975350) is 3,5-dibromo-1-(3-methoxy-3-methylbutyl)pyrazole.
What is the SMILES notation for 3,5-dibromo-1-(3-methoxy-3-methylbutyl)pyrazole?
The canonical SMILES for 3,5-dibromo-1-(3-methoxy-3-methylbutyl)pyrazole is COC(C)(C)CCn1nc(Br)cc1Br.
What is the InChIKey of 3,5-dibromo-1-(3-methoxy-3-methylbutyl)pyrazole?
The InChIKey is DBAGVIBNNMUQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Br2N2O/c1-9(2,14-3)4-5-13-8(11)6-7(10)12-13/h6H,4-5H2,1-3H3.
What are the key properties of 3,5-dibromo-1-(3-methoxy-3-methylbutyl)pyrazole?
3,5-dibromo-1-(3-methoxy-3-methylbutyl)pyrazole has a molecular weight of 326.03 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-1-(3-methoxy-3-methylbutyl)pyrazole is sourced from PubChem (CID 102975350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).