1-(3,5-dimethylpyrazol-1-yl)-4-(3-methylphenoxy)butan-1-one

C16H20N2O2 — CID 94281917

IUPAC1-(3,5-dimethylpyrazol-1-yl)-4-(3-methylphenoxy)butan-1-one
SMILESCc1cccc(OCCCC(=O)n2nc(C)cc2C)c1
InChIInChI=1S/C16H20N2O2/c1-12-6-4-7-15(10-12)20-9-5-8-16(19)18-14(3)11-13(2)17-18/h4,6-7,10-11H,5,8-9H2,1-3H3
InChIKeyZQRNTXAYURTQNW-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.31
Rot. Bonds5

About 1-(3,5-dimethylpyrazol-1-yl)-4-(3-methylphenoxy)butan-1-one

1-(3,5-dimethylpyrazol-1-yl)-4-(3-methylphenoxy)butan-1-one (PubChem CID 94281917) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-(3,5-dimethylpyrazol-1-yl)-4-(3-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-(3,5-dimethylpyrazol-1-yl)-4-(3-methylphenoxy)butan-1-one
PubChem CID94281917
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name1-(3,5-dimethylpyrazol-1-yl)-4-(3-methylphenoxy)butan-1-one
SMILESCc1cccc(OCCCC(=O)n2nc(C)cc2C)c1
InChIInChI=1S/C16H20N2O2/c1-12-6-4-7-15(10-12)20-9-5-8-16(19)18-14(3)11-13(2)17-18/h4,6-7,10-11H,5,8-9H2,1-3H3
InChIKeyZQRNTXAYURTQNW-UHFFFAOYSA-N
XLogP3.31
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylphenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562154
4-(3-methylphenoxy)butanoyl bromide
CID 21330549
3-(2,4-dimethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one
CID 94281950
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methylphenoxy)propanamide
CID 4795855
1-(3,5-dimethylpyrazol-1-yl)nonan-1-one
CID 3287387
4-(3-methylphenoxy)-N-(2,2,2-trifluoroethyl)butanamide
CID 78786017
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
5-methyl-2-[2-(3-methylphenoxy)ethyl]pyrazole-3-carboxylic acid
CID 82301521
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
1-(3,5-dimethylpyrazol-1-yl)-2-(2-methoxyphenoxy)ethanone
CID 675703
1-hydroxy-4-(3-methylphenoxy)butan-2-one
CID 95437359
N,N-dimethyl-3-(3-methylphenoxy)propanamide
CID 60637097

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpyrazol-1-yl)-4-(3-methylphenoxy)butan-1-one?
The IUPAC name of 1-(3,5-dimethylpyrazol-1-yl)-4-(3-methylphenoxy)butan-1-one (CID 94281917) is 1-(3,5-dimethylpyrazol-1-yl)-4-(3-methylphenoxy)butan-1-one.
What is the SMILES notation for 1-(3,5-dimethylpyrazol-1-yl)-4-(3-methylphenoxy)butan-1-one?
The canonical SMILES for 1-(3,5-dimethylpyrazol-1-yl)-4-(3-methylphenoxy)butan-1-one is Cc1cccc(OCCCC(=O)n2nc(C)cc2C)c1.
What is the InChIKey of 1-(3,5-dimethylpyrazol-1-yl)-4-(3-methylphenoxy)butan-1-one?
The InChIKey is ZQRNTXAYURTQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-12-6-4-7-15(10-12)20-9-5-8-16(19)18-14(3)11-13(2)17-18/h4,6-7,10-11H,5,8-9H2,1-3H3.
What are the key properties of 1-(3,5-dimethylpyrazol-1-yl)-4-(3-methylphenoxy)butan-1-one?
1-(3,5-dimethylpyrazol-1-yl)-4-(3-methylphenoxy)butan-1-one has a molecular weight of 272.35 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpyrazol-1-yl)-4-(3-methylphenoxy)butan-1-one is sourced from PubChem (CID 94281917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).