1-[3-(2-hydroxypropyl)-1,5-dimethylpyrazol-4-yl]ethanone;1-[5-(2-hydroxypropyl)-1,3-dimethylpyrazol-4-yl]ethanone

C20H32N4O4 — CID 91090270

IUPAC1-[3-(2-hydroxypropyl)-1,5-dimethylpyrazol-4-yl]ethanone;1-[5-(2-hydroxypropyl)-1,3-dimethylpyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nn(C)c1CC(C)O.CC(=O)c1c(CC(C)O)nn(C)c1C
InChIInChI=1S/2C10H16N2O2/c1-6(13)5-9-10(8(3)14)7(2)12(4)11-9;1-6(13)5-9-10(8(3)14)7(2)11-12(9)4/h2*6,13H,5H2,1-4H3
InChIKeyONHXBNIGFTYGIN-UHFFFAOYSA-N
MW392.50 g/mol
LogP1.71
Rot. Bonds6

About 1-[3-(2-hydroxypropyl)-1,5-dimethylpyrazol-4-yl]ethanone;1-[5-(2-hydroxypropyl)-1,3-dimethylpyrazol-4-yl]ethanone

1-[3-(2-hydroxypropyl)-1,5-dimethylpyrazol-4-yl]ethanone;1-[5-(2-hydroxypropyl)-1,3-dimethylpyrazol-4-yl]ethanone (PubChem CID 91090270) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-[3-(2-hydroxypropyl)-1,5-dimethylpyrazol-4-yl]ethanone;1-[5-(2-hydroxypropyl)-1,3-dimethylpyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2-hydroxypropyl)-1,5-dimethylpyrazol-4-yl]ethanone;1-[5-(2-hydroxypropyl)-1,3-dimethylpyrazol-4-yl]ethanone
PubChem CID91090270
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Name1-[3-(2-hydroxypropyl)-1,5-dimethylpyrazol-4-yl]ethanone;1-[5-(2-hydroxypropyl)-1,3-dimethylpyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nn(C)c1CC(C)O.CC(=O)c1c(CC(C)O)nn(C)c1C
InChIInChI=1S/2C10H16N2O2/c1-6(13)5-9-10(8(3)14)7(2)12(4)11-9;1-6(13)5-9-10(8(3)14)7(2)11-12(9)4/h2*6,13H,5H2,1-4H3
InChIKeyONHXBNIGFTYGIN-UHFFFAOYSA-N
XLogP1.71
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-(2-Hydroxypropyl)-1,5-dimethylpyrazol-4-yl]ethanone
CID 22966457
1-[5-(2-Hydroxypropyl)-1,3-dimethylpyrazol-4-yl]ethanone
CID 22966458
1-[3-(2-Hydroxypropyl)-1,5-dimethylpyrazol-4-yl]ethanone;1-[5-(2-hydroxypropyl)-1,3-dimethylpyrazol-4-yl]ethanone;methane
CID 160104160
3-(2-Hydroxypropyl)-1,5-dimethylpyrazole-4-carboxylic acid
CID 12826138

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxypropyl)-1,5-dimethylpyrazol-4-yl]ethanone;1-[5-(2-hydroxypropyl)-1,3-dimethylpyrazol-4-yl]ethanone?
The IUPAC name of 1-[3-(2-hydroxypropyl)-1,5-dimethylpyrazol-4-yl]ethanone;1-[5-(2-hydroxypropyl)-1,3-dimethylpyrazol-4-yl]ethanone (CID 91090270) is 1-[3-(2-hydroxypropyl)-1,5-dimethylpyrazol-4-yl]ethanone;1-[5-(2-hydroxypropyl)-1,3-dimethylpyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[3-(2-hydroxypropyl)-1,5-dimethylpyrazol-4-yl]ethanone;1-[5-(2-hydroxypropyl)-1,3-dimethylpyrazol-4-yl]ethanone?
The canonical SMILES for 1-[3-(2-hydroxypropyl)-1,5-dimethylpyrazol-4-yl]ethanone;1-[5-(2-hydroxypropyl)-1,3-dimethylpyrazol-4-yl]ethanone is CC(=O)c1c(C)nn(C)c1CC(C)O.CC(=O)c1c(CC(C)O)nn(C)c1C.
What is the InChIKey of 1-[3-(2-hydroxypropyl)-1,5-dimethylpyrazol-4-yl]ethanone;1-[5-(2-hydroxypropyl)-1,3-dimethylpyrazol-4-yl]ethanone?
The InChIKey is ONHXBNIGFTYGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H16N2O2/c1-6(13)5-9-10(8(3)14)7(2)12(4)11-9;1-6(13)5-9-10(8(3)14)7(2)11-12(9)4/h2*6,13H,5H2,1-4H3.
What are the key properties of 1-[3-(2-hydroxypropyl)-1,5-dimethylpyrazol-4-yl]ethanone;1-[5-(2-hydroxypropyl)-1,3-dimethylpyrazol-4-yl]ethanone?
1-[3-(2-hydroxypropyl)-1,5-dimethylpyrazol-4-yl]ethanone;1-[5-(2-hydroxypropyl)-1,3-dimethylpyrazol-4-yl]ethanone has a molecular weight of 392.50 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxypropyl)-1,5-dimethylpyrazol-4-yl]ethanone;1-[5-(2-hydroxypropyl)-1,3-dimethylpyrazol-4-yl]ethanone is sourced from PubChem (CID 91090270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).