1-[2-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrazolidin-1-yl]but-2-en-1-one

C18H22N2O2 — CID 3747777

IUPAC1-[2-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrazolidin-1-yl]but-2-en-1-one
SMILESCC=CC(=O)N1CCCN1C(=O)CC1Cc2ccccc2C1
InChIInChI=1S/C18H22N2O2/c1-2-6-17(21)19-9-5-10-20(19)18(22)13-14-11-15-7-3-4-8-16(15)12-14/h2-4,6-8,14H,5,9-13H2,1H3
InChIKeyXFAHLHRJSKBABK-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.34
Rot. Bonds3

About 1-[2-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrazolidin-1-yl]but-2-en-1-one

1-[2-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrazolidin-1-yl]but-2-en-1-one (PubChem CID 3747777) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-[2-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrazolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name1-[2-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrazolidin-1-yl]but-2-en-1-one
PubChem CID3747777
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name1-[2-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrazolidin-1-yl]but-2-en-1-one
SMILESCC=CC(=O)N1CCCN1C(=O)CC1Cc2ccccc2C1
InChIInChI=1S/C18H22N2O2/c1-2-6-17(21)19-9-5-10-20(19)18(22)13-14-11-15-7-3-4-8-16(15)12-14/h2-4,6-8,14H,5,9-13H2,1H3
InChIKeyXFAHLHRJSKBABK-UHFFFAOYSA-N
XLogP2.34
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrazolidin-1-yl]but-2-en-1-one?
The IUPAC name of 1-[2-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrazolidin-1-yl]but-2-en-1-one (CID 3747777) is 1-[2-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrazolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for 1-[2-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrazolidin-1-yl]but-2-en-1-one?
The canonical SMILES for 1-[2-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrazolidin-1-yl]but-2-en-1-one is CC=CC(=O)N1CCCN1C(=O)CC1Cc2ccccc2C1.
What is the InChIKey of 1-[2-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrazolidin-1-yl]but-2-en-1-one?
The InChIKey is XFAHLHRJSKBABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-2-6-17(21)19-9-5-10-20(19)18(22)13-14-11-15-7-3-4-8-16(15)12-14/h2-4,6-8,14H,5,9-13H2,1H3.
What are the key properties of 1-[2-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrazolidin-1-yl]but-2-en-1-one?
1-[2-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrazolidin-1-yl]but-2-en-1-one has a molecular weight of 298.39 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrazolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 3747777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).