1-(1,3-benzodioxol-5-yl)-2-pyrazol-1-ylethanone

C12H10N2O3 — CID 43798084

IUPAC1-(1,3-benzodioxol-5-yl)-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H10N2O3/c15-10(7-14-5-1-4-13-14)9-2-3-11-12(6-9)17-8-16-11/h1-6H,7-8H2
InChIKeyXXSOFYJUDTYABO-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.49
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-2-pyrazol-1-ylethanone

1-(1,3-benzodioxol-5-yl)-2-pyrazol-1-ylethanone (PubChem CID 43798084) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-pyrazol-1-ylethanone
PubChem CID43798084
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H10N2O3/c15-10(7-14-5-1-4-13-14)9-2-3-11-12(6-9)17-8-16-11/h1-6H,7-8H2
InChIKeyXXSOFYJUDTYABO-UHFFFAOYSA-N
XLogP1.49
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-oxo-2-(3-pyrazol-1-ylpropylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 37393583
1-(1,3-benzodioxol-5-yl)-2-(1-propylimidazol-2-yl)sulfanylethanone
CID 51113568
1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-propylimidazol-2-one
CID 80580043
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 110368863
1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]pyrimidine-2,4-dione
CID 62024301
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carbaldehyde
CID 94285024
1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone
CID 110368836
1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
CID 3461109
ethyl 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carboxylate
CID 110368868
1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethanone
CID 10083950
1-(1,3-benzodioxol-5-yl)-5-ethoxypentane-1,3-dione
CID 43321491

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-pyrazol-1-ylethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-pyrazol-1-ylethanone (CID 43798084) is 1-(1,3-benzodioxol-5-yl)-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-pyrazol-1-ylethanone is O=C(Cn1cccn1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-pyrazol-1-ylethanone?
The InChIKey is XXSOFYJUDTYABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c15-10(7-14-5-1-4-13-14)9-2-3-11-12(6-9)17-8-16-11/h1-6H,7-8H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-pyrazol-1-ylethanone?
1-(1,3-benzodioxol-5-yl)-2-pyrazol-1-ylethanone has a molecular weight of 230.22 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-pyrazol-1-ylethanone is sourced from PubChem (CID 43798084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).