1,3-benzodioxol-5-yl-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]methanone

C21H20N2O4 — CID 3850023

IUPAC1,3-benzodioxol-5-yl-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCCN1C(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C21H20N2O4/c24-19(15-7-8-17-18(13-15)27-14-26-17)22-11-4-12-23(22)20(25)21(9-10-21)16-5-2-1-3-6-16/h1-3,5-8,13H,4,9-12,14H2
InChIKeyBNPIYEFRYGKMML-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.74
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]methanone

1,3-benzodioxol-5-yl-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]methanone (PubChem CID 3850023) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]methanone
PubChem CID3850023
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name1,3-benzodioxol-5-yl-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCCN1C(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C21H20N2O4/c24-19(15-7-8-17-18(13-15)27-14-26-17)22-11-4-12-23(22)20(25)21(9-10-21)16-5-2-1-3-6-16/h1-3,5-8,13H,4,9-12,14H2
InChIKeyBNPIYEFRYGKMML-UHFFFAOYSA-N
XLogP2.74
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxole-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433235
1,3-benzodioxol-5-yl-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]methanone
CID 3747885
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 108544309
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 33368738
1-(1,3-benzodioxole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251925
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
[2-oxo-2-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]ethyl] acetate
CID 5016357
[1-(1,3-benzodioxol-5-yl)cyclopropyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 113198898
1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162634923
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone
CID 108548020
[1-(1,3-benzodioxol-5-yl)cyclopropyl]-(2,3-dihydroindol-1-yl)methanone
CID 113198897
(4-benzhydrylpiperazin-4-ium-1-yl)-(1,3-benzodioxol-5-yl)methanone chloride
CID 44655404

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]methanone (CID 3850023) is 1,3-benzodioxol-5-yl-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCCN1C(=O)C1(c2ccccc2)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]methanone?
The InChIKey is BNPIYEFRYGKMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c24-19(15-7-8-17-18(13-15)27-14-26-17)22-11-4-12-23(22)20(25)21(9-10-21)16-5-2-1-3-6-16/h1-3,5-8,13H,4,9-12,14H2.
What are the key properties of 1,3-benzodioxol-5-yl-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]methanone has a molecular weight of 364.40 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]methanone is sourced from PubChem (CID 3850023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).