3,5-dibromo-1-(oxan-2-ylmethyl)pyrazole

C9H12Br2N2O — CID 114692402

IUPAC3,5-dibromo-1-(oxan-2-ylmethyl)pyrazole
SMILESBrc1cc(Br)n(CC2CCCCO2)n1
InChIInChI=1S/C9H12Br2N2O/c10-8-5-9(11)13(12-8)6-7-3-1-2-4-14-7/h5,7H,1-4,6H2
InChIKeyXOXIHULNDUMWMB-UHFFFAOYSA-N
MW324.02 g/mol
LogP2.98
Rot. Bonds2

About 3,5-dibromo-1-(oxan-2-ylmethyl)pyrazole

3,5-dibromo-1-(oxan-2-ylmethyl)pyrazole (PubChem CID 114692402) has the molecular formula C9H12Br2N2O and a molecular weight of 324.02 g/mol. Its IUPAC name is 3,5-dibromo-1-(oxan-2-ylmethyl)pyrazole.

Molecular Properties

Compound Name3,5-dibromo-1-(oxan-2-ylmethyl)pyrazole
PubChem CID114692402
Molecular FormulaC9H12Br2N2O
Molecular Weight324.02 g/mol
Exact Mass321.93
IUPAC Name3,5-dibromo-1-(oxan-2-ylmethyl)pyrazole
SMILESBrc1cc(Br)n(CC2CCCCO2)n1
InChIInChI=1S/C9H12Br2N2O/c10-8-5-9(11)13(12-8)6-7-3-1-2-4-14-7/h5,7H,1-4,6H2
InChIKeyXOXIHULNDUMWMB-UHFFFAOYSA-N
XLogP2.98
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.02
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-1-(oxolan-2-ylmethyl)pyrazol-4-ol
CID 117232249
5-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-amine
CID 165471860
5-bromo-3-(6-chloropyrazin-2-yl)-1-(oxan-2-ylmethyl)indazole
CID 123449726
3,5-dibromo-1-(2-cyclopropylethyl)pyrazole
CID 114692645
1-(oxan-2-ylmethyl)benzimidazol-5-amine
CID 62506253
2-[3-(oxan-2-ylmethyl)imidazol-4-yl]ethanamine
CID 114718438
3,5-diethyl-1-(oxan-2-ylmethyl)pyrazole-4-sulfonamide
CID 82700004
3-(difluoromethyl)-1-(oxolan-2-ylmethyl)-5-phenylpyrazole
CID 167764143
1-[3,5-dimethyl-1-(oxan-2-ylmethyl)pyrazol-4-yl]ethanamine
CID 55139422
2-[3,5-dimethyl-1-(oxan-2-ylmethyl)pyrazol-4-yl]ethanamine
CID 62730584
6-bromo-3-(oxan-2-ylmethyl)imidazo[4,5-b]pyridin-2-amine
CID 79305908
1-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 54942703

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-1-(oxan-2-ylmethyl)pyrazole?
The IUPAC name of 3,5-dibromo-1-(oxan-2-ylmethyl)pyrazole (CID 114692402) is 3,5-dibromo-1-(oxan-2-ylmethyl)pyrazole.
What is the SMILES notation for 3,5-dibromo-1-(oxan-2-ylmethyl)pyrazole?
The canonical SMILES for 3,5-dibromo-1-(oxan-2-ylmethyl)pyrazole is Brc1cc(Br)n(CC2CCCCO2)n1.
What is the InChIKey of 3,5-dibromo-1-(oxan-2-ylmethyl)pyrazole?
The InChIKey is XOXIHULNDUMWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Br2N2O/c10-8-5-9(11)13(12-8)6-7-3-1-2-4-14-7/h5,7H,1-4,6H2.
What are the key properties of 3,5-dibromo-1-(oxan-2-ylmethyl)pyrazole?
3,5-dibromo-1-(oxan-2-ylmethyl)pyrazole has a molecular weight of 324.02 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-1-(oxan-2-ylmethyl)pyrazole is sourced from PubChem (CID 114692402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).