1-(3,5-dimethylpyrazol-1-yl)-2-phenoxyethanone

C13H14N2O2 — CID 667849

IUPAC1-(3,5-dimethylpyrazol-1-yl)-2-phenoxyethanone
SMILESCc1cc(C)n(C(=O)COc2ccccc2)n1
InChIInChI=1S/C13H14N2O2/c1-10-8-11(2)15(14-10)13(16)9-17-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyBGTULJNJTLEWGZ-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.22
Rot. Bonds3

About 1-(3,5-dimethylpyrazol-1-yl)-2-phenoxyethanone

1-(3,5-dimethylpyrazol-1-yl)-2-phenoxyethanone (PubChem CID 667849) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-(3,5-dimethylpyrazol-1-yl)-2-phenoxyethanone.

Molecular Properties

Compound Name1-(3,5-dimethylpyrazol-1-yl)-2-phenoxyethanone
PubChem CID667849
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name1-(3,5-dimethylpyrazol-1-yl)-2-phenoxyethanone
SMILESCc1cc(C)n(C(=O)COc2ccccc2)n1
InChIInChI=1S/C13H14N2O2/c1-10-8-11(2)15(14-10)13(16)9-17-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyBGTULJNJTLEWGZ-UHFFFAOYSA-N
XLogP2.22
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(2-nitrophenoxy)ethanone
CID 748115
Pyrazole, 1-(2,4-dichlorophenoxyacetyl)-3,5-dimethyl-
CID 83258
N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-2-(3-methylphenoxy)acetamide
CID 658913
1-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(4-nitrophenoxy)ethanone
CID 675601
1-(3,5-Dimethylpyrazol-1-yl)-2-(2-methylphenoxy)ethanone
CID 730205
4-[2-(3,5-Dimethyl-pyrazol-1-yl)-2-oxo-ethyl]-4H-benzo[1,4]oxazin-3-one
CID 653451
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxoethyl]-2-(4-methylphenoxy)acetamide
CID 661649
3,5-dimethyl-1-(phenoxyacetyl)-4-(phenylthio)-1H-pyrazole
CID 752125
1-[(2,6-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrazole
CID 969139
4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 2139744
N-methyl-2-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]oxy}-N-phenylacetamide
CID 4678561
1,5-Dimethyl-3-(phenoxymethyl)pyrazole
CID 82076625

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpyrazol-1-yl)-2-phenoxyethanone?
The IUPAC name of 1-(3,5-dimethylpyrazol-1-yl)-2-phenoxyethanone (CID 667849) is 1-(3,5-dimethylpyrazol-1-yl)-2-phenoxyethanone.
What is the SMILES notation for 1-(3,5-dimethylpyrazol-1-yl)-2-phenoxyethanone?
The canonical SMILES for 1-(3,5-dimethylpyrazol-1-yl)-2-phenoxyethanone is Cc1cc(C)n(C(=O)COc2ccccc2)n1.
What is the InChIKey of 1-(3,5-dimethylpyrazol-1-yl)-2-phenoxyethanone?
The InChIKey is BGTULJNJTLEWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-10-8-11(2)15(14-10)13(16)9-17-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3.
What are the key properties of 1-(3,5-dimethylpyrazol-1-yl)-2-phenoxyethanone?
1-(3,5-dimethylpyrazol-1-yl)-2-phenoxyethanone has a molecular weight of 230.27 g/mol, XLogP of 2.22, 3 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)-2-phenoxyethanone is sourced from PubChem (CID 667849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).