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

C16H14N2O3S — CID 45133655

IUPAC1-[5-(1,3-benzodioxol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc3c(c2)OCO3)CC1c1cccs1
InChIInChI=1S/C16H14N2O3S/c1-10(19)18-13(16-3-2-6-22-16)8-12(17-18)11-4-5-14-15(7-11)21-9-20-14/h2-7,13H,8-9H2,1H3
InChIKeyPSEAQZJAXMVQMO-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.17
Rot. Bonds2

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

1-[5-(1,3-benzodioxol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 45133655) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 1-[5-(1,3-benzodioxol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(1,3-benzodioxol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID45133655
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name1-[5-(1,3-benzodioxol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc3c(c2)OCO3)CC1c1cccs1
InChIInChI=1S/C16H14N2O3S/c1-10(19)18-13(16-3-2-6-22-16)8-12(17-18)11-4-5-14-15(7-11)21-9-20-14/h2-7,13H,8-9H2,1H3
InChIKeyPSEAQZJAXMVQMO-UHFFFAOYSA-N
XLogP3.17
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 42588856
1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 96541933
1-[5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71852133
1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 52764217
1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 42588861
1-(3-thiophen-2-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl)ethanone
CID 47087854
N-[3-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 40819667
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 26975331
1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 40849711
1-(5-pyridin-3-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone
CID 13205628
1-[5-(1,3-benzodioxol-5-yl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71835234
(5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7538635

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3-benzodioxol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(1,3-benzodioxol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 45133655) is 1-[5-(1,3-benzodioxol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(1,3-benzodioxol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(1,3-benzodioxol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc3c(c2)OCO3)CC1c1cccs1.
What is the InChIKey of 1-[5-(1,3-benzodioxol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is PSEAQZJAXMVQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-10(19)18-13(16-3-2-6-22-16)8-12(17-18)11-4-5-14-15(7-11)21-9-20-14/h2-7,13H,8-9H2,1H3.
What are the key properties of 1-[5-(1,3-benzodioxol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(1,3-benzodioxol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 314.37 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,3-benzodioxol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 45133655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).