N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(4-fluorophenyl)pyrazolidine-3-carboxamide

C16H22FN3O3S — CID 52989250

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(4-fluorophenyl)pyrazolidine-3-carboxamide
SMILESCCN(C(=O)C1CC(c2ccc(F)cc2)NN1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22FN3O3S/c1-2-20(13-7-8-24(22,23)10-13)16(21)15-9-14(18-19-15)11-3-5-12(17)6-4-11/h3-6,13-15,18-19H,2,7-10H2,1H3
InChIKeyFEAOWOQUEGTRLP-UHFFFAOYSA-N
MW355.44 g/mol
LogP0.77
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(4-fluorophenyl)pyrazolidine-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(4-fluorophenyl)pyrazolidine-3-carboxamide (PubChem CID 52989250) has the molecular formula C16H22FN3O3S and a molecular weight of 355.44 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(4-fluorophenyl)pyrazolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(4-fluorophenyl)pyrazolidine-3-carboxamide
PubChem CID52989250
Molecular FormulaC16H22FN3O3S
Molecular Weight355.44 g/mol
Exact Mass355.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(4-fluorophenyl)pyrazolidine-3-carboxamide
SMILESCCN(C(=O)C1CC(c2ccc(F)cc2)NN1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22FN3O3S/c1-2-20(13-7-8-24(22,23)10-13)16(21)15-9-14(18-19-15)11-3-5-12(17)6-4-11/h3-6,13-15,18-19H,2,7-10H2,1H3
InChIKeyFEAOWOQUEGTRLP-UHFFFAOYSA-N
XLogP0.77
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(4-fluorophenyl)pyrazolidine-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(4-fluorophenyl)pyrazolidine-3-carboxamide (CID 52989250) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(4-fluorophenyl)pyrazolidine-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(4-fluorophenyl)pyrazolidine-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(4-fluorophenyl)pyrazolidine-3-carboxamide is CCN(C(=O)C1CC(c2ccc(F)cc2)NN1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(4-fluorophenyl)pyrazolidine-3-carboxamide?
The InChIKey is FEAOWOQUEGTRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O3S/c1-2-20(13-7-8-24(22,23)10-13)16(21)15-9-14(18-19-15)11-3-5-12(17)6-4-11/h3-6,13-15,18-19H,2,7-10H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(4-fluorophenyl)pyrazolidine-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(4-fluorophenyl)pyrazolidine-3-carboxamide has a molecular weight of 355.44 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(4-fluorophenyl)pyrazolidine-3-carboxamide is sourced from PubChem (CID 52989250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).