4-bromo-5-methyl-1-(oxan-4-yl)pyrazole

C9H13BrN2O — CID 118386399

IUPAC4-bromo-5-methyl-1-(oxan-4-yl)pyrazole
SMILESCc1c(Br)cnn1C1CCOCC1
InChIInChI=1S/C9H13BrN2O/c1-7-9(10)6-11-12(7)8-2-4-13-5-3-8/h6,8H,2-5H2,1H3
InChIKeyNOCYXRQWLNVPHL-UHFFFAOYSA-N
MW245.12 g/mol
LogP2.31
Rot. Bonds1

About 4-bromo-5-methyl-1-(oxan-4-yl)pyrazole

4-bromo-5-methyl-1-(oxan-4-yl)pyrazole (PubChem CID 118386399) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 4-bromo-5-methyl-1-(oxan-4-yl)pyrazole.

Molecular Properties

Compound Name4-bromo-5-methyl-1-(oxan-4-yl)pyrazole
PubChem CID118386399
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name4-bromo-5-methyl-1-(oxan-4-yl)pyrazole
SMILESCc1c(Br)cnn1C1CCOCC1
InChIInChI=1S/C9H13BrN2O/c1-7-9(10)6-11-12(7)8-2-4-13-5-3-8/h6,8H,2-5H2,1H3
InChIKeyNOCYXRQWLNVPHL-UHFFFAOYSA-N
XLogP2.31
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methyl-1-(oxan-4-yl)pyrazole?
The IUPAC name of 4-bromo-5-methyl-1-(oxan-4-yl)pyrazole (CID 118386399) is 4-bromo-5-methyl-1-(oxan-4-yl)pyrazole.
What is the SMILES notation for 4-bromo-5-methyl-1-(oxan-4-yl)pyrazole?
The canonical SMILES for 4-bromo-5-methyl-1-(oxan-4-yl)pyrazole is Cc1c(Br)cnn1C1CCOCC1.
What is the InChIKey of 4-bromo-5-methyl-1-(oxan-4-yl)pyrazole?
The InChIKey is NOCYXRQWLNVPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O/c1-7-9(10)6-11-12(7)8-2-4-13-5-3-8/h6,8H,2-5H2,1H3.
What are the key properties of 4-bromo-5-methyl-1-(oxan-4-yl)pyrazole?
4-bromo-5-methyl-1-(oxan-4-yl)pyrazole has a molecular weight of 245.12 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methyl-1-(oxan-4-yl)pyrazole is sourced from PubChem (CID 118386399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).