1-(4-bromo-1-methylpyrazol-5-yl)-3-phenoxypropan-1-one

C13H13BrN2O2 — CID 114638769

IUPAC1-(4-bromo-1-methylpyrazol-5-yl)-3-phenoxypropan-1-one
SMILESCn1ncc(Br)c1C(=O)CCOc1ccccc1
InChIInChI=1S/C13H13BrN2O2/c1-16-13(11(14)9-15-16)12(17)7-8-18-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyMWQPMQDRLROGPV-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.83
Rot. Bonds5

About 1-(4-bromo-1-methylpyrazol-5-yl)-3-phenoxypropan-1-one

1-(4-bromo-1-methylpyrazol-5-yl)-3-phenoxypropan-1-one (PubChem CID 114638769) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 1-(4-bromo-1-methylpyrazol-5-yl)-3-phenoxypropan-1-one.

Molecular Properties

Compound Name1-(4-bromo-1-methylpyrazol-5-yl)-3-phenoxypropan-1-one
PubChem CID114638769
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name1-(4-bromo-1-methylpyrazol-5-yl)-3-phenoxypropan-1-one
SMILESCn1ncc(Br)c1C(=O)CCOc1ccccc1
InChIInChI=1S/C13H13BrN2O2/c1-16-13(11(14)9-15-16)12(17)7-8-18-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyMWQPMQDRLROGPV-UHFFFAOYSA-N
XLogP2.83
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-bromo-1-methylpyrazol-5-yl)-3-phenoxypropan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-bromo-1-methylpyrazol-5-yl)-2-phenylethanone
CID 114638939
1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103147319
1-(4-bromo-1-methylpyrazol-5-yl)decan-1-one
CID 115814816
1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-methoxyphenyl)ethanone
CID 114639397
1-(1-ethyl-4-methoxypyrazol-5-yl)-3-phenoxypropan-1-one
CID 114638771
1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-3-phenoxypropan-1-one
CID 114638776
1-methyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid
CID 117216611
1-phenoxyhexan-3-one
CID 60797707
1-methoxy-5-phenoxypentan-3-one
CID 114998471
1-(4-bromo-1-methylpyrazol-5-yl)-3,3-dimethylbutan-1-one
CID 114640173
1-(4-bromo-1-methylpyrazol-5-yl)-4-methoxy-3-methylbutan-1-one
CID 105135356
1-phenoxytridecan-3-one
CID 63411817

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-3-phenoxypropan-1-one?
The IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-3-phenoxypropan-1-one (CID 114638769) is 1-(4-bromo-1-methylpyrazol-5-yl)-3-phenoxypropan-1-one.
What is the SMILES notation for 1-(4-bromo-1-methylpyrazol-5-yl)-3-phenoxypropan-1-one?
The canonical SMILES for 1-(4-bromo-1-methylpyrazol-5-yl)-3-phenoxypropan-1-one is Cn1ncc(Br)c1C(=O)CCOc1ccccc1.
What is the InChIKey of 1-(4-bromo-1-methylpyrazol-5-yl)-3-phenoxypropan-1-one?
The InChIKey is MWQPMQDRLROGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-16-13(11(14)9-15-16)12(17)7-8-18-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3.
What are the key properties of 1-(4-bromo-1-methylpyrazol-5-yl)-3-phenoxypropan-1-one?
1-(4-bromo-1-methylpyrazol-5-yl)-3-phenoxypropan-1-one has a molecular weight of 309.16 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-methylpyrazol-5-yl)-3-phenoxypropan-1-one is sourced from PubChem (CID 114638769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).