(E)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)pyrazolidin-1-yl]but-2-en-1-one

C20H24N2O — CID 11381287

IUPAC(E)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)pyrazolidin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCC(C)(C)N1Cc1cccc2ccccc12
InChIInChI=1S/C20H24N2O/c1-4-8-19(23)21-14-13-20(2,3)22(21)15-17-11-7-10-16-9-5-6-12-18(16)17/h4-12H,13-15H2,1-3H3/b8-4+
InChIKeyBWPXBSPLYSVCHW-XBXARRHUSA-N
MW308.43 g/mol
LogP4.14
Rot. Bonds3

About (E)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)pyrazolidin-1-yl]but-2-en-1-one

(E)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)pyrazolidin-1-yl]but-2-en-1-one (PubChem CID 11381287) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is (E)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)pyrazolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)pyrazolidin-1-yl]but-2-en-1-one
PubChem CID11381287
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name(E)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)pyrazolidin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCC(C)(C)N1Cc1cccc2ccccc12
InChIInChI=1S/C20H24N2O/c1-4-8-19(23)21-14-13-20(2,3)22(21)15-17-11-7-10-16-9-5-6-12-18(16)17/h4-12H,13-15H2,1-3H3/b8-4+
InChIKeyBWPXBSPLYSVCHW-XBXARRHUSA-N
XLogP4.14
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 54.14
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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Related Compounds

1-[7-(naphthalen-1-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-1-one
CID 168968712
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-naphthalen-1-ylethanone
CID 80702768
1,4-bis(naphthalen-1-ylmethyl)piperazine
CID 4846171
1-(naphthalen-1-ylmethyl)piperidine-2-carboxylic acid
CID 5212584
2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-1-oxopentan-3-yl]propanedinitrile
CID 134951617
1-[2-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrazolidin-1-yl]but-2-en-1-one
CID 3747777
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]butan-1-one
CID 60601295
5,5-dimethyl-2-[(1S,2S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-(naphthalen-1-ylmethyl)pyrazolidin-3-one
CID 102157924
azane;1-ethylnaphthalene
CID 19048185
4-methyl-1-(naphthalen-1-ylmethyl)piperidine-4-carboximidamide
CID 107162057
1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
CID 142687635
2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-5-methyl-1-oxohexan-3-yl]propanedinitrile
CID 134951620

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)pyrazolidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)pyrazolidin-1-yl]but-2-en-1-one (CID 11381287) is (E)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)pyrazolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)pyrazolidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)pyrazolidin-1-yl]but-2-en-1-one is C/C=C/C(=O)N1CCC(C)(C)N1Cc1cccc2ccccc12.
What is the InChIKey of (E)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)pyrazolidin-1-yl]but-2-en-1-one?
The InChIKey is BWPXBSPLYSVCHW-XBXARRHUSA-N. The full InChI is InChI=1S/C20H24N2O/c1-4-8-19(23)21-14-13-20(2,3)22(21)15-17-11-7-10-16-9-5-6-12-18(16)17/h4-12H,13-15H2,1-3H3/b8-4+.
What are the key properties of (E)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)pyrazolidin-1-yl]but-2-en-1-one?
(E)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)pyrazolidin-1-yl]but-2-en-1-one has a molecular weight of 308.43 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)pyrazolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 11381287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).