1-[4-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one

C17H22N2O3 — CID 2950969

IUPAC1-[4-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(O)Cn2nc(C)cc2C)cc1
InChIInChI=1S/C17H22N2O3/c1-4-17(21)14-5-7-16(8-6-14)22-11-15(20)10-19-13(3)9-12(2)18-19/h5-9,15,20H,4,10-11H2,1-3H3
InChIKeyHWRWMUYAFYXWPY-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.53
Rot. Bonds7

About 1-[4-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one

1-[4-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one (PubChem CID 2950969) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 1-[4-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one
PubChem CID2950969
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name1-[4-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(O)Cn2nc(C)cc2C)cc1
InChIInChI=1S/C17H22N2O3/c1-4-17(21)14-5-7-16(8-6-14)22-11-15(20)10-19-13(3)9-12(2)18-19/h5-9,15,20H,4,10-11H2,1-3H3
InChIKeyHWRWMUYAFYXWPY-UHFFFAOYSA-N
XLogP2.53
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one (CID 2950969) is 1-[4-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OCC(O)Cn2nc(C)cc2C)cc1.
What is the InChIKey of 1-[4-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one?
The InChIKey is HWRWMUYAFYXWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-4-17(21)14-5-7-16(8-6-14)22-11-15(20)10-19-13(3)9-12(2)18-19/h5-9,15,20H,4,10-11H2,1-3H3.
What are the key properties of 1-[4-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one?
1-[4-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one has a molecular weight of 302.37 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one is sourced from PubChem (CID 2950969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).