5-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2-(hydroxymethyl)pyran-4-one

C13H15ClN2O4 — CID 79869025

IUPAC5-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2-(hydroxymethyl)pyran-4-one
SMILESCCn1nc(C)c(Cl)c1COc1coc(CO)cc1=O
InChIInChI=1S/C13H15ClN2O4/c1-3-16-10(13(14)8(2)15-16)6-20-12-7-19-9(5-17)4-11(12)18/h4,7,17H,3,5-6H2,1-2H3
InChIKeyJXBQIBYLJFAVLI-UHFFFAOYSA-N
MW298.73 g/mol
LogP1.89
Rot. Bonds5

About 5-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2-(hydroxymethyl)pyran-4-one

5-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2-(hydroxymethyl)pyran-4-one (PubChem CID 79869025) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 5-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name5-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2-(hydroxymethyl)pyran-4-one
PubChem CID79869025
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name5-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2-(hydroxymethyl)pyran-4-one
SMILESCCn1nc(C)c(Cl)c1COc1coc(CO)cc1=O
InChIInChI=1S/C13H15ClN2O4/c1-3-16-10(13(14)8(2)15-16)6-20-12-7-19-9(5-17)4-11(12)18/h4,7,17H,3,5-6H2,1-2H3
InChIKeyJXBQIBYLJFAVLI-UHFFFAOYSA-N
XLogP1.89
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-1-ethyl-3-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrazole
CID 80999468
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-5-iodobenzoic acid
CID 82991140
4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]thiophene-2-carboxylic acid
CID 66438891
(1S)-1-[4-bromo-2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]ethanol
CID 102949064
5-[(2,5-dimethylphenyl)methoxy]-2-(hydroxymethyl)pyran-4-one
CID 79872561
(1S)-1-[5-chloro-2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]ethanamine
CID 79025743
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(5-methylfuran-3-yl)ethanone
CID 114980621
2-(bromomethyl)-3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-6-methylpyridine
CID 79168716
5-[(6-chloropurin-9-yl)methoxy]-2-(hydroxymethyl)pyran-4-one
CID 59991912
4,5-dichloro-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methoxy]aniline
CID 107498514
3-amino-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridin-4-one
CID 82990835
[5-bromo-2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-3-methylphenyl]methanamine
CID 115960875

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2-(hydroxymethyl)pyran-4-one?
The IUPAC name of 5-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2-(hydroxymethyl)pyran-4-one (CID 79869025) is 5-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 5-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 5-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2-(hydroxymethyl)pyran-4-one is CCn1nc(C)c(Cl)c1COc1coc(CO)cc1=O.
What is the InChIKey of 5-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2-(hydroxymethyl)pyran-4-one?
The InChIKey is JXBQIBYLJFAVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-3-16-10(13(14)8(2)15-16)6-20-12-7-19-9(5-17)4-11(12)18/h4,7,17H,3,5-6H2,1-2H3.
What are the key properties of 5-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2-(hydroxymethyl)pyran-4-one?
5-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2-(hydroxymethyl)pyran-4-one has a molecular weight of 298.73 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 79869025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).