3-bromo-5-methyl-1-(oxan-4-ylmethyl)pyrazole

C10H15BrN2O — CID 162723710

IUPAC3-bromo-5-methyl-1-(oxan-4-ylmethyl)pyrazole
SMILESCc1cc(Br)nn1CC1CCOCC1
InChIInChI=1S/C10H15BrN2O/c1-8-6-10(11)12-13(8)7-9-2-4-14-5-3-9/h6,9H,2-5,7H2,1H3
InChIKeyFZNNNQDHRGCMCI-UHFFFAOYSA-N
MW259.15 g/mol
LogP2.38
Rot. Bonds2

About 3-bromo-5-methyl-1-(oxan-4-ylmethyl)pyrazole

3-bromo-5-methyl-1-(oxan-4-ylmethyl)pyrazole (PubChem CID 162723710) has the molecular formula C10H15BrN2O and a molecular weight of 259.15 g/mol. Its IUPAC name is 3-bromo-5-methyl-1-(oxan-4-ylmethyl)pyrazole.

Molecular Properties

Compound Name3-bromo-5-methyl-1-(oxan-4-ylmethyl)pyrazole
PubChem CID162723710
Molecular FormulaC10H15BrN2O
Molecular Weight259.15 g/mol
Exact Mass258.04
IUPAC Name3-bromo-5-methyl-1-(oxan-4-ylmethyl)pyrazole
SMILESCc1cc(Br)nn1CC1CCOCC1
InChIInChI=1S/C10H15BrN2O/c1-8-6-10(11)12-13(8)7-9-2-4-14-5-3-9/h6,9H,2-5,7H2,1H3
InChIKeyFZNNNQDHRGCMCI-UHFFFAOYSA-N
XLogP2.38
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.15
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-1-(oxan-4-ylmethyl)pyrazole?
The IUPAC name of 3-bromo-5-methyl-1-(oxan-4-ylmethyl)pyrazole (CID 162723710) is 3-bromo-5-methyl-1-(oxan-4-ylmethyl)pyrazole.
What is the SMILES notation for 3-bromo-5-methyl-1-(oxan-4-ylmethyl)pyrazole?
The canonical SMILES for 3-bromo-5-methyl-1-(oxan-4-ylmethyl)pyrazole is Cc1cc(Br)nn1CC1CCOCC1.
What is the InChIKey of 3-bromo-5-methyl-1-(oxan-4-ylmethyl)pyrazole?
The InChIKey is FZNNNQDHRGCMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O/c1-8-6-10(11)12-13(8)7-9-2-4-14-5-3-9/h6,9H,2-5,7H2,1H3.
What are the key properties of 3-bromo-5-methyl-1-(oxan-4-ylmethyl)pyrazole?
3-bromo-5-methyl-1-(oxan-4-ylmethyl)pyrazole has a molecular weight of 259.15 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-1-(oxan-4-ylmethyl)pyrazole is sourced from PubChem (CID 162723710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).