3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1,1-diethoxypropan-2-one

C13H21ClN2O3 — CID 79496140

IUPAC3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1,1-diethoxypropan-2-one
SMILESCCOC(OCC)C(=O)Cc1c(Cl)c(C)nn1CC
InChIInChI=1S/C13H21ClN2O3/c1-5-16-10(12(14)9(4)15-16)8-11(17)13(18-6-2)19-7-3/h13H,5-8H2,1-4H3
InChIKeyYADPRIYTPRRNKI-UHFFFAOYSA-N
MW288.78 g/mol
LogP2.38
Rot. Bonds8

About 3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1,1-diethoxypropan-2-one

3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1,1-diethoxypropan-2-one (PubChem CID 79496140) has the molecular formula C13H21ClN2O3 and a molecular weight of 288.78 g/mol. Its IUPAC name is 3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1,1-diethoxypropan-2-one.

Molecular Properties

Compound Name3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1,1-diethoxypropan-2-one
PubChem CID79496140
Molecular FormulaC13H21ClN2O3
Molecular Weight288.78 g/mol
Exact Mass288.12
IUPAC Name3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1,1-diethoxypropan-2-one
SMILESCCOC(OCC)C(=O)Cc1c(Cl)c(C)nn1CC
InChIInChI=1S/C13H21ClN2O3/c1-5-16-10(12(14)9(4)15-16)8-11(17)13(18-6-2)19-7-3/h13H,5-8H2,1-4H3
InChIKeyYADPRIYTPRRNKI-UHFFFAOYSA-N
XLogP2.38
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)pentan-2-one
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5-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one
CID 116594833
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1,1-diethoxypropan-2-amine
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1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-ethoxypentan-2-one
CID 116707683
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N'-hydroxyethanimidamide
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1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(1,3-dioxolan-2-yl)propan-2-one
CID 103543734
3-(aminomethyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one
CID 116610821
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146774
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(3,4-dimethylphenyl)ethanone
CID 114980678
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(3,6-dimethylpyridazin-4-yl)ethanone
CID 105109801
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dichlorophenyl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1,1-diethoxypropan-2-one?
The IUPAC name of 3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1,1-diethoxypropan-2-one (CID 79496140) is 3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1,1-diethoxypropan-2-one.
What is the SMILES notation for 3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1,1-diethoxypropan-2-one?
The canonical SMILES for 3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1,1-diethoxypropan-2-one is CCOC(OCC)C(=O)Cc1c(Cl)c(C)nn1CC.
What is the InChIKey of 3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1,1-diethoxypropan-2-one?
The InChIKey is YADPRIYTPRRNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O3/c1-5-16-10(12(14)9(4)15-16)8-11(17)13(18-6-2)19-7-3/h13H,5-8H2,1-4H3.
What are the key properties of 3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1,1-diethoxypropan-2-one?
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1,1-diethoxypropan-2-one has a molecular weight of 288.78 g/mol, XLogP of 2.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1,1-diethoxypropan-2-one is sourced from PubChem (CID 79496140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).