1-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C13H16N2O3 — CID 11673215

IUPAC1-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)CC2)cc1OC
InChIInChI=1S/C13H16N2O3/c1-9(16)15-7-6-11(14-15)10-4-5-12(17-2)13(8-10)18-3/h4-5,8H,6-7H2,1-3H3
InChIKeyRFUKHJJBOLHJET-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.66
Rot. Bonds3

About 1-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

1-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 11673215) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID11673215
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)CC2)cc1OC
InChIInChI=1S/C13H16N2O3/c1-9(16)15-7-6-11(14-15)10-4-5-12(17-2)13(8-10)18-3/h4-5,8H,6-7H2,1-3H3
InChIKeyRFUKHJJBOLHJET-UHFFFAOYSA-N
XLogP1.66
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 11673215) is 1-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(C)=O)CC2)cc1OC.
What is the InChIKey of 1-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is RFUKHJJBOLHJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9(16)15-7-6-11(14-15)10-4-5-12(17-2)13(8-10)18-3/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 1-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 248.28 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 11673215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).