prop-2-enyl 2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carboxylate

C16H20N2O5S — CID 3709333

IUPACprop-2-enyl 2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carboxylate
SMILESC=CCOC(=O)N1CCCN1C(=O)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H20N2O5S/c1-3-11-23-16(20)18-10-4-9-17(18)15(19)12-13-5-7-14(8-6-13)24(2,21)22/h3,5-8H,1,4,9-12H2,2H3
InChIKeyOKNWBUPEZKANQK-UHFFFAOYSA-N
MW352.41 g/mol
LogP1.40
Rot. Bonds5

About prop-2-enyl 2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carboxylate

prop-2-enyl 2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carboxylate (PubChem CID 3709333) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is prop-2-enyl 2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carboxylate
PubChem CID3709333
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Nameprop-2-enyl 2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carboxylate
SMILESC=CCOC(=O)N1CCCN1C(=O)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H20N2O5S/c1-3-11-23-16(20)18-10-4-9-17(18)15(19)12-13-5-7-14(8-6-13)24(2,21)22/h3,5-8H,1,4,9-12H2,2H3
InChIKeyOKNWBUPEZKANQK-UHFFFAOYSA-N
XLogP1.40
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylsulfonylphenyl)-1-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrazolidin-1-yl]ethanone
CID 4685194
N-(2-methylpropyl)-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide
CID 3853711
1-[2-[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 3783265
1-[2-(6-chloropyridine-3-carbonyl)pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 3845276
N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide
CID 4994179
N-[3-[2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbonyl]phenyl]acetamide
CID 3869493
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 110771273
2-[2-(4-methylsulfonylphenyl)acetyl]-N-(3-morpholin-4-ylpropyl)pyrazolidine-1-carbothioamide
CID 74224103
3-methyl-1-[2-(4-methylsulfonylphenyl)acetyl]piperidine-3-carbonitrile
CID 131916094
1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 137344868
1-(3-amino-1,2,4-triazol-1-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 110486466
methylsulfonyl 2-(4-methylsulfonylphenyl)acetate
CID 91440491

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carboxylate?
The IUPAC name of prop-2-enyl 2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carboxylate (CID 3709333) is prop-2-enyl 2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl 2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carboxylate is C=CCOC(=O)N1CCCN1C(=O)Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of prop-2-enyl 2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carboxylate?
The InChIKey is OKNWBUPEZKANQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-3-11-23-16(20)18-10-4-9-17(18)15(19)12-13-5-7-14(8-6-13)24(2,21)22/h3,5-8H,1,4,9-12H2,2H3.
What are the key properties of prop-2-enyl 2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carboxylate?
prop-2-enyl 2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carboxylate has a molecular weight of 352.41 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carboxylate is sourced from PubChem (CID 3709333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).