1-(3,5-dimethylpyrazol-1-yl)-2-(4-ethoxyanilino)ethanone

C15H19N3O2 — CID 676027

IUPAC1-(3,5-dimethylpyrazol-1-yl)-2-(4-ethoxyanilino)ethanone
SMILESCCOc1ccc(NCC(=O)n2nc(C)cc2C)cc1
InChIInChI=1S/C15H19N3O2/c1-4-20-14-7-5-13(6-8-14)16-10-15(19)18-12(3)9-11(2)17-18/h5-9,16H,4,10H2,1-3H3
InChIKeyQFNDOQYAKAGWPN-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.65
Rot. Bonds5

About 1-(3,5-dimethylpyrazol-1-yl)-2-(4-ethoxyanilino)ethanone

1-(3,5-dimethylpyrazol-1-yl)-2-(4-ethoxyanilino)ethanone (PubChem CID 676027) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-(3,5-dimethylpyrazol-1-yl)-2-(4-ethoxyanilino)ethanone.

Molecular Properties

Compound Name1-(3,5-dimethylpyrazol-1-yl)-2-(4-ethoxyanilino)ethanone
PubChem CID676027
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name1-(3,5-dimethylpyrazol-1-yl)-2-(4-ethoxyanilino)ethanone
SMILESCCOc1ccc(NCC(=O)n2nc(C)cc2C)cc1
InChIInChI=1S/C15H19N3O2/c1-4-20-14-7-5-13(6-8-14)16-10-15(19)18-12(3)9-11(2)17-18/h5-9,16H,4,10H2,1-3H3
InChIKeyQFNDOQYAKAGWPN-UHFFFAOYSA-N
XLogP2.65
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-{4-[2-hydroxy-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propoxy]phenyl}acetamide
CID 5298752
N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-2-(3-methylphenoxy)acetamide
CID 658913
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxoethyl]-2-methoxyaniline
CID 703663
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
ethyl {3,5-dimethyl-4-[(phenoxyacetyl)amino]-1H-pyrazol-1-yl}acetate
CID 1506939
4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 2139744
3-(3,5-dimethylpyrazol-1-yl)-N-(4-methoxyphenyl)propanamide
CID 3245018
2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-(4-methoxyphenyl)acetamide
CID 15943482
[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-propoxyphenyl)carbamate
CID 44589918
[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-ethoxyphenyl)carbamate
CID 44589975
(E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 787892

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpyrazol-1-yl)-2-(4-ethoxyanilino)ethanone?
The IUPAC name of 1-(3,5-dimethylpyrazol-1-yl)-2-(4-ethoxyanilino)ethanone (CID 676027) is 1-(3,5-dimethylpyrazol-1-yl)-2-(4-ethoxyanilino)ethanone.
What is the SMILES notation for 1-(3,5-dimethylpyrazol-1-yl)-2-(4-ethoxyanilino)ethanone?
The canonical SMILES for 1-(3,5-dimethylpyrazol-1-yl)-2-(4-ethoxyanilino)ethanone is CCOc1ccc(NCC(=O)n2nc(C)cc2C)cc1.
What is the InChIKey of 1-(3,5-dimethylpyrazol-1-yl)-2-(4-ethoxyanilino)ethanone?
The InChIKey is QFNDOQYAKAGWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-4-20-14-7-5-13(6-8-14)16-10-15(19)18-12(3)9-11(2)17-18/h5-9,16H,4,10H2,1-3H3.
What are the key properties of 1-(3,5-dimethylpyrazol-1-yl)-2-(4-ethoxyanilino)ethanone?
1-(3,5-dimethylpyrazol-1-yl)-2-(4-ethoxyanilino)ethanone has a molecular weight of 273.34 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpyrazol-1-yl)-2-(4-ethoxyanilino)ethanone is sourced from PubChem (CID 676027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).