2,2-diethoxy-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone

C13H22N2O4 — CID 114641410

IUPAC2,2-diethoxy-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone
SMILESCCOC(OCC)C(=O)c1c(OC)cnn1C(C)C
InChIInChI=1S/C13H22N2O4/c1-6-18-13(19-7-2)12(16)11-10(17-5)8-14-15(11)9(3)4/h8-9,13H,6-7H2,1-5H3
InChIKeyFMNRXQUOUWMBMV-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.05
Rot. Bonds8

About 2,2-diethoxy-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone

2,2-diethoxy-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone (PubChem CID 114641410) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2,2-diethoxy-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone.

Molecular Properties

Compound Name2,2-diethoxy-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone
PubChem CID114641410
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name2,2-diethoxy-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone
SMILESCCOC(OCC)C(=O)c1c(OC)cnn1C(C)C
InChIInChI=1S/C13H22N2O4/c1-6-18-13(19-7-2)12(16)11-10(17-5)8-14-15(11)9(3)4/h8-9,13H,6-7H2,1-5H3
InChIKeyFMNRXQUOUWMBMV-UHFFFAOYSA-N
XLogP2.05
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoro-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(trifluoromethyl)propan-1-one
CID 103311596
2-ethoxy-2-ethyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)butan-1-one
CID 114642687
2-ethyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)but-2-en-1-one
CID 103447455
2-cyclopropyl-2-hydroxy-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone
CID 103455882
2-ethoxy-1-(1-ethyl-4-methoxypyrazol-5-yl)propan-1-one
CID 114640294
2-methoxy-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-phenylethanone
CID 114642875
2-(diethylamino)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-methylpropan-1-one
CID 114641077
cycloheptyl-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone
CID 114640723
2-(4-fluorophenyl)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone
CID 114639086
2-(2,6-dichlorophenyl)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone
CID 114639636
(3-ethylcyclohexyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone
CID 114640768
2,2,3,3-tetrafluoro-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one
CID 114032582

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxy-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone?
The IUPAC name of 2,2-diethoxy-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone (CID 114641410) is 2,2-diethoxy-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone.
What is the SMILES notation for 2,2-diethoxy-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone?
The canonical SMILES for 2,2-diethoxy-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone is CCOC(OCC)C(=O)c1c(OC)cnn1C(C)C.
What is the InChIKey of 2,2-diethoxy-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone?
The InChIKey is FMNRXQUOUWMBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-6-18-13(19-7-2)12(16)11-10(17-5)8-14-15(11)9(3)4/h8-9,13H,6-7H2,1-5H3.
What are the key properties of 2,2-diethoxy-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone?
2,2-diethoxy-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone has a molecular weight of 270.33 g/mol, XLogP of 2.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone is sourced from PubChem (CID 114641410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).