4-bromo-5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one

C9H13BrN2O2 — CID 164658486

IUPAC4-bromo-5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one
SMILESCc1[nH]n(C2CCOCC2)c(=O)c1Br
InChIInChI=1S/C9H13BrN2O2/c1-6-8(10)9(13)12(11-6)7-2-4-14-5-3-7/h7,11H,2-5H2,1H3
InChIKeyBNNJHPROATZGGN-UHFFFAOYSA-N
MW261.12 g/mol
LogP1.60
Rot. Bonds1

About 4-bromo-5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one

4-bromo-5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one (PubChem CID 164658486) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 4-bromo-5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-bromo-5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one
PubChem CID164658486
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name4-bromo-5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one
SMILESCc1[nH]n(C2CCOCC2)c(=O)c1Br
InChIInChI=1S/C9H13BrN2O2/c1-6-8(10)9(13)12(11-6)7-2-4-14-5-3-7/h7,11H,2-5H2,1H3
InChIKeyBNNJHPROATZGGN-UHFFFAOYSA-N
XLogP1.60
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one?
The IUPAC name of 4-bromo-5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one (CID 164658486) is 4-bromo-5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-bromo-5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one?
The canonical SMILES for 4-bromo-5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one is Cc1[nH]n(C2CCOCC2)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one?
The InChIKey is BNNJHPROATZGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-6-8(10)9(13)12(11-6)7-2-4-14-5-3-7/h7,11H,2-5H2,1H3.
What are the key properties of 4-bromo-5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one?
4-bromo-5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one has a molecular weight of 261.12 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 164658486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).