3-(3-bromo-4-methoxyphenyl)-4,4-dimethyl-1H-pyrazol-5-one

C12H13BrN2O2 — CID 71460715

IUPAC3-(3-bromo-4-methoxyphenyl)-4,4-dimethyl-1H-pyrazol-5-one
SMILESCOc1ccc(C2=NNC(=O)C2(C)C)cc1Br
InChIInChI=1S/C12H13BrN2O2/c1-12(2)10(14-15-11(12)16)7-4-5-9(17-3)8(13)6-7/h4-6H,1-3H3,(H,15,16)
InChIKeyURYWMBLGHOFQGP-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.32
Rot. Bonds2

About 3-(3-bromo-4-methoxyphenyl)-4,4-dimethyl-1H-pyrazol-5-one

3-(3-bromo-4-methoxyphenyl)-4,4-dimethyl-1H-pyrazol-5-one (PubChem CID 71460715) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-4,4-dimethyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-4,4-dimethyl-1H-pyrazol-5-one
PubChem CID71460715
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name3-(3-bromo-4-methoxyphenyl)-4,4-dimethyl-1H-pyrazol-5-one
SMILESCOc1ccc(C2=NNC(=O)C2(C)C)cc1Br
InChIInChI=1S/C12H13BrN2O2/c1-12(2)10(14-15-11(12)16)7-4-5-9(17-3)8(13)6-7/h4-6H,1-3H3,(H,15,16)
InChIKeyURYWMBLGHOFQGP-UHFFFAOYSA-N
XLogP2.32
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3-bromo-4-methoxyphenyl)-4,4-dimethyl-1H-pyrazol-5-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 3-(3-bromo-4-methoxyphenyl)-4,4-dimethyl-1H-pyrazol-5-one?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-4,4-dimethyl-1H-pyrazol-5-one (CID 71460715) is 3-(3-bromo-4-methoxyphenyl)-4,4-dimethyl-1H-pyrazol-5-one.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-4,4-dimethyl-1H-pyrazol-5-one?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-4,4-dimethyl-1H-pyrazol-5-one is COc1ccc(C2=NNC(=O)C2(C)C)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-4,4-dimethyl-1H-pyrazol-5-one?
The InChIKey is URYWMBLGHOFQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-12(2)10(14-15-11(12)16)7-4-5-9(17-3)8(13)6-7/h4-6H,1-3H3,(H,15,16).
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-4,4-dimethyl-1H-pyrazol-5-one?
3-(3-bromo-4-methoxyphenyl)-4,4-dimethyl-1H-pyrazol-5-one has a molecular weight of 297.15 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-4,4-dimethyl-1H-pyrazol-5-one is sourced from PubChem (CID 71460715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).