1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one

C16H17F3N2O4 — CID 3727599

IUPAC1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CCCN1C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H17F3N2O4/c17-16(18,19)5-4-14(22)20-6-1-7-21(20)15(23)9-11-2-3-12-13(8-11)25-10-24-12/h2-3,8H,1,4-7,9-10H2
InChIKeyIILPWZMQICZAJI-UHFFFAOYSA-N
MW358.32 g/mol
LogP2.28
Rot. Bonds4

About 1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one

1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 3727599) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is 1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one
PubChem CID3727599
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Name1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CCCN1C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H17F3N2O4/c17-16(18,19)5-4-14(22)20-6-1-7-21(20)15(23)9-11-2-3-12-13(8-11)25-10-24-12/h2-3,8H,1,4-7,9-10H2
InChIKeyIILPWZMQICZAJI-UHFFFAOYSA-N
XLogP2.28
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-3-methylsulfanylpropan-1-one
CID 3791107
2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-cyclopropylpyrazolidine-1-carbothioamide
CID 3852196
2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methylprop-2-enyl)pyrazolidine-1-carbothioamide
CID 3827567
1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one
CID 14127905
5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidine-1-carbonyl]pyridine-2-carbonitrile
CID 3774759
2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide
CID 3549777
2-(1,3-benzodioxol-5-yl)-1-[2-(3,4,5-trimethoxybenzoyl)pyrazolidin-1-yl]ethanone
CID 3872305
N-[2-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-2-oxoethyl]-3-methylbenzamide
CID 3785246
2-(1,3-benzodioxol-5-yl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 58857169
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate
CID 7443094
3-(1,3-benzodioxol-5-yl)-1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]propan-1-one
CID 3311909
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one (CID 3727599) is 1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)N1CCCN1C(=O)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is IILPWZMQICZAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O4/c17-16(18,19)5-4-14(22)20-6-1-7-21(20)15(23)9-11-2-3-12-13(8-11)25-10-24-12/h2-3,8H,1,4-7,9-10H2.
What are the key properties of 1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one?
1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 358.32 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 3727599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).