5-ethyl-4-(hydroxymethyl)-2-(4-methoxyphenyl)-1H-pyrazol-3-one

C13H16N2O3 — CID 117124091

IUPAC5-ethyl-4-(hydroxymethyl)-2-(4-methoxyphenyl)-1H-pyrazol-3-one
SMILESCCc1[nH]n(-c2ccc(OC)cc2)c(=O)c1CO
InChIInChI=1S/C13H16N2O3/c1-3-12-11(8-16)13(17)15(14-12)9-4-6-10(18-2)7-5-9/h4-7,14,16H,3,8H2,1-2H3
InChIKeyAPMGXCTYYIAQRX-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.23
Rot. Bonds4

About 5-ethyl-4-(hydroxymethyl)-2-(4-methoxyphenyl)-1H-pyrazol-3-one

5-ethyl-4-(hydroxymethyl)-2-(4-methoxyphenyl)-1H-pyrazol-3-one (PubChem CID 117124091) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 5-ethyl-4-(hydroxymethyl)-2-(4-methoxyphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-ethyl-4-(hydroxymethyl)-2-(4-methoxyphenyl)-1H-pyrazol-3-one
PubChem CID117124091
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name5-ethyl-4-(hydroxymethyl)-2-(4-methoxyphenyl)-1H-pyrazol-3-one
SMILESCCc1[nH]n(-c2ccc(OC)cc2)c(=O)c1CO
InChIInChI=1S/C13H16N2O3/c1-3-12-11(8-16)13(17)15(14-12)9-4-6-10(18-2)7-5-9/h4-7,14,16H,3,8H2,1-2H3
InChIKeyAPMGXCTYYIAQRX-UHFFFAOYSA-N
XLogP1.23
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethyl-2-(3-methoxyphenyl)-4-methyl-1H-pyrazol-3-one
CID 114798023
2-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-phenylmethyl]-5-propyl-1H-pyrazol-3-one
CID 134695279
5-ethyl-2-(3-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid
CID 117123980
2-(4-fluorophenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135727824
4-(N-cyclohexyl-C-methylcarbonimidoyl)-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135727812
4-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-one
CID 115068928
2-(4-methoxyphenyl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135624630
4-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135624632
4-(aminomethyl)-5-ethyl-2-(3-hydroxyphenyl)-1H-pyrazol-3-one
CID 117123879
4-(hydroxymethyl)-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 117124060
4-amino-2-(4-bromophenyl)-5-ethyl-1H-pyrazol-3-one
CID 103995200
4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135728003

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-(hydroxymethyl)-2-(4-methoxyphenyl)-1H-pyrazol-3-one?
The IUPAC name of 5-ethyl-4-(hydroxymethyl)-2-(4-methoxyphenyl)-1H-pyrazol-3-one (CID 117124091) is 5-ethyl-4-(hydroxymethyl)-2-(4-methoxyphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-ethyl-4-(hydroxymethyl)-2-(4-methoxyphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-ethyl-4-(hydroxymethyl)-2-(4-methoxyphenyl)-1H-pyrazol-3-one is CCc1[nH]n(-c2ccc(OC)cc2)c(=O)c1CO.
What is the InChIKey of 5-ethyl-4-(hydroxymethyl)-2-(4-methoxyphenyl)-1H-pyrazol-3-one?
The InChIKey is APMGXCTYYIAQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-3-12-11(8-16)13(17)15(14-12)9-4-6-10(18-2)7-5-9/h4-7,14,16H,3,8H2,1-2H3.
What are the key properties of 5-ethyl-4-(hydroxymethyl)-2-(4-methoxyphenyl)-1H-pyrazol-3-one?
5-ethyl-4-(hydroxymethyl)-2-(4-methoxyphenyl)-1H-pyrazol-3-one has a molecular weight of 248.28 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-(hydroxymethyl)-2-(4-methoxyphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 117124091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).