1-[5-hydroxy-5-(4-methoxyphenyl)-3-methyl-4H-pyrazol-1-yl]ethanone

C13H16N2O3 — CID 101042440

IUPAC1-[5-hydroxy-5-(4-methoxyphenyl)-3-methyl-4H-pyrazol-1-yl]ethanone
SMILESCOc1ccc(C2(O)CC(C)=NN2C(C)=O)cc1
InChIInChI=1S/C13H16N2O3/c1-9-8-13(17,15(14-9)10(2)16)11-4-6-12(18-3)7-5-11/h4-7,17H,8H2,1-3H3
InChIKeyZJBQIJOCVYYMHL-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.47
Rot. Bonds2

About 1-[5-hydroxy-5-(4-methoxyphenyl)-3-methyl-4H-pyrazol-1-yl]ethanone

1-[5-hydroxy-5-(4-methoxyphenyl)-3-methyl-4H-pyrazol-1-yl]ethanone (PubChem CID 101042440) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-[5-hydroxy-5-(4-methoxyphenyl)-3-methyl-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-hydroxy-5-(4-methoxyphenyl)-3-methyl-4H-pyrazol-1-yl]ethanone
PubChem CID101042440
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-[5-hydroxy-5-(4-methoxyphenyl)-3-methyl-4H-pyrazol-1-yl]ethanone
SMILESCOc1ccc(C2(O)CC(C)=NN2C(C)=O)cc1
InChIInChI=1S/C13H16N2O3/c1-9-8-13(17,15(14-9)10(2)16)11-4-6-12(18-3)7-5-11/h4-7,17H,8H2,1-3H3
InChIKeyZJBQIJOCVYYMHL-UHFFFAOYSA-N
XLogP1.47
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-hydroxy-5-(4-methoxyphenyl)-3-methyl-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 1-[5-hydroxy-5-(4-methoxyphenyl)-3-methyl-4H-pyrazol-1-yl]ethanone (CID 101042440) is 1-[5-hydroxy-5-(4-methoxyphenyl)-3-methyl-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[5-hydroxy-5-(4-methoxyphenyl)-3-methyl-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[5-hydroxy-5-(4-methoxyphenyl)-3-methyl-4H-pyrazol-1-yl]ethanone is COc1ccc(C2(O)CC(C)=NN2C(C)=O)cc1.
What is the InChIKey of 1-[5-hydroxy-5-(4-methoxyphenyl)-3-methyl-4H-pyrazol-1-yl]ethanone?
The InChIKey is ZJBQIJOCVYYMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9-8-13(17,15(14-9)10(2)16)11-4-6-12(18-3)7-5-11/h4-7,17H,8H2,1-3H3.
What are the key properties of 1-[5-hydroxy-5-(4-methoxyphenyl)-3-methyl-4H-pyrazol-1-yl]ethanone?
1-[5-hydroxy-5-(4-methoxyphenyl)-3-methyl-4H-pyrazol-1-yl]ethanone has a molecular weight of 248.28 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-hydroxy-5-(4-methoxyphenyl)-3-methyl-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 101042440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).