1-[1-[3-(hydroxymethyl)-4-methoxyphenyl]-3,5-dimethylpyrazol-4-yl]ethanone

C15H18N2O3 — CID 50949952

IUPAC1-[1-[3-(hydroxymethyl)-4-methoxyphenyl]-3,5-dimethylpyrazol-4-yl]ethanone
SMILESCOc1ccc(-n2nc(C)c(C(C)=O)c2C)cc1CO
InChIInChI=1S/C15H18N2O3/c1-9-15(11(3)19)10(2)17(16-9)13-5-6-14(20-4)12(7-13)8-18/h5-7,18H,8H2,1-4H3
InChIKeyXTRYBCBYGXRPES-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.19
Rot. Bonds4

About 1-[1-[3-(hydroxymethyl)-4-methoxyphenyl]-3,5-dimethylpyrazol-4-yl]ethanone

1-[1-[3-(hydroxymethyl)-4-methoxyphenyl]-3,5-dimethylpyrazol-4-yl]ethanone (PubChem CID 50949952) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-[1-[3-(hydroxymethyl)-4-methoxyphenyl]-3,5-dimethylpyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[3-(hydroxymethyl)-4-methoxyphenyl]-3,5-dimethylpyrazol-4-yl]ethanone
PubChem CID50949952
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name1-[1-[3-(hydroxymethyl)-4-methoxyphenyl]-3,5-dimethylpyrazol-4-yl]ethanone
SMILESCOc1ccc(-n2nc(C)c(C(C)=O)c2C)cc1CO
InChIInChI=1S/C15H18N2O3/c1-9-15(11(3)19)10(2)17(16-9)13-5-6-14(20-4)12(7-13)8-18/h5-7,18H,8H2,1-4H3
InChIKeyXTRYBCBYGXRPES-UHFFFAOYSA-N
XLogP2.19
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(hydroxymethyl)-4-methoxyphenyl]-3,5-dimethylpyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-[3-(hydroxymethyl)-4-methoxyphenyl]-3,5-dimethylpyrazol-4-yl]ethanone (CID 50949952) is 1-[1-[3-(hydroxymethyl)-4-methoxyphenyl]-3,5-dimethylpyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-[3-(hydroxymethyl)-4-methoxyphenyl]-3,5-dimethylpyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-[3-(hydroxymethyl)-4-methoxyphenyl]-3,5-dimethylpyrazol-4-yl]ethanone is COc1ccc(-n2nc(C)c(C(C)=O)c2C)cc1CO.
What is the InChIKey of 1-[1-[3-(hydroxymethyl)-4-methoxyphenyl]-3,5-dimethylpyrazol-4-yl]ethanone?
The InChIKey is XTRYBCBYGXRPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-9-15(11(3)19)10(2)17(16-9)13-5-6-14(20-4)12(7-13)8-18/h5-7,18H,8H2,1-4H3.
What are the key properties of 1-[1-[3-(hydroxymethyl)-4-methoxyphenyl]-3,5-dimethylpyrazol-4-yl]ethanone?
1-[1-[3-(hydroxymethyl)-4-methoxyphenyl]-3,5-dimethylpyrazol-4-yl]ethanone has a molecular weight of 274.32 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(hydroxymethyl)-4-methoxyphenyl]-3,5-dimethylpyrazol-4-yl]ethanone is sourced from PubChem (CID 50949952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).