1-[1-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3,5-dimethylpyrazol-4-yl]ethanone

C20H22N2O3 — CID 2946675

IUPAC1-[1-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3,5-dimethylpyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nn(CC(O)COc2ccc3ccccc3c2)c1C
InChIInChI=1S/C20H22N2O3/c1-13-20(15(3)23)14(2)22(21-13)11-18(24)12-25-19-9-8-16-6-4-5-7-17(16)10-19/h4-10,18,24H,11-12H2,1-3H3
InChIKeyLVUOTSHPOQTDSC-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.30
Rot. Bonds6

About 1-[1-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3,5-dimethylpyrazol-4-yl]ethanone

1-[1-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3,5-dimethylpyrazol-4-yl]ethanone (PubChem CID 2946675) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-[1-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3,5-dimethylpyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3,5-dimethylpyrazol-4-yl]ethanone
PubChem CID2946675
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name1-[1-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3,5-dimethylpyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nn(CC(O)COc2ccc3ccccc3c2)c1C
InChIInChI=1S/C20H22N2O3/c1-13-20(15(3)23)14(2)22(21-13)11-18(24)12-25-19-9-8-16-6-4-5-7-17(16)10-19/h4-10,18,24H,11-12H2,1-3H3
InChIKeyLVUOTSHPOQTDSC-UHFFFAOYSA-N
XLogP3.30
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3,5-dimethylpyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3,5-dimethylpyrazol-4-yl]ethanone (CID 2946675) is 1-[1-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3,5-dimethylpyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3,5-dimethylpyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3,5-dimethylpyrazol-4-yl]ethanone is CC(=O)c1c(C)nn(CC(O)COc2ccc3ccccc3c2)c1C.
What is the InChIKey of 1-[1-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3,5-dimethylpyrazol-4-yl]ethanone?
The InChIKey is LVUOTSHPOQTDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-13-20(15(3)23)14(2)22(21-13)11-18(24)12-25-19-9-8-16-6-4-5-7-17(16)10-19/h4-10,18,24H,11-12H2,1-3H3.
What are the key properties of 1-[1-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3,5-dimethylpyrazol-4-yl]ethanone?
1-[1-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3,5-dimethylpyrazol-4-yl]ethanone has a molecular weight of 338.41 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3,5-dimethylpyrazol-4-yl]ethanone is sourced from PubChem (CID 2946675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).