1-[4-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone

C19H24N2O5 — CID 2945003

IUPAC1-[4-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)c(C(C)=O)c1C
InChIInChI=1S/C19H24N2O5/c1-11-19(14(4)23)12(2)21(20-11)9-16(24)10-26-17-7-6-15(13(3)22)8-18(17)25-5/h6-8,16,24H,9-10H2,1-5H3
InChIKeyVILSVAUHBJJULK-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.35
Rot. Bonds8

About 1-[4-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone

1-[4-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone (PubChem CID 2945003) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-[4-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
PubChem CID2945003
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name1-[4-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)c(C(C)=O)c1C
InChIInChI=1S/C19H24N2O5/c1-11-19(14(4)23)12(2)21(20-11)9-16(24)10-26-17-7-6-15(13(3)22)8-18(17)25-5/h6-8,16,24H,9-10H2,1-5H3
InChIKeyVILSVAUHBJJULK-UHFFFAOYSA-N
XLogP2.35
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 2946580
CID 2946580
CID 2951090
CID 2951090
CID 2962051
CID 2962051
CID 16191881
CID 16191881
CID 2946675
CID 2946675
CID 4787798
CID 4787798
CID 10619362
CID 10619362
CID 44420082
CID 44420082
CID 44420138
CID 44420138
CID 137635997
CID 137635997
CID 2950969
CID 2950969
CID 2950506
CID 2950506

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone (CID 2945003) is 1-[4-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)c(C(C)=O)c1C.
What is the InChIKey of 1-[4-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The InChIKey is VILSVAUHBJJULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-11-19(14(4)23)12(2)21(20-11)9-16(24)10-26-17-7-6-15(13(3)22)8-18(17)25-5/h6-8,16,24H,9-10H2,1-5H3.
What are the key properties of 1-[4-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
1-[4-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone has a molecular weight of 360.41 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 2945003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).