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

C18H16N2O3 — CID 4246984

IUPAC1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccccc2)CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N2O3/c1-12(21)20-16(10-15(19-20)13-5-3-2-4-6-13)14-7-8-17-18(9-14)23-11-22-17/h2-9,16H,10-11H2,1H3
InChIKeyWCMZGPVNVGMJDT-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.11
Rot. Bonds2

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

1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 4246984) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID4246984
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccccc2)CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N2O3/c1-12(21)20-16(10-15(19-20)13-5-3-2-4-6-13)14-7-8-17-18(9-14)23-11-22-17/h2-9,16H,10-11H2,1H3
InChIKeyWCMZGPVNVGMJDT-UHFFFAOYSA-N
XLogP3.11
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 4246984) is 1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccccc2)CC1c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is WCMZGPVNVGMJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-12(21)20-16(10-15(19-20)13-5-3-2-4-6-13)14-7-8-17-18(9-14)23-11-22-17/h2-9,16H,10-11H2,1H3.
What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 308.34 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 4246984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).