N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3-fluorophenoxy)acetamide

C19H24FN3O4S — CID 18158700

IUPACN-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3-fluorophenoxy)acetamide
SMILESCC(C)(C)c1cc(NC(=O)COc2cccc(F)c2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C19H24FN3O4S/c1-19(2,3)16-10-17(23(22-16)14-7-8-28(25,26)12-14)21-18(24)11-27-15-6-4-5-13(20)9-15/h4-6,9-10,14H,7-8,11-12H2,1-3H3,(H,21,24)
InChIKeyUXDYQZGNKAIUGK-UHFFFAOYSA-N
MW409.48 g/mol
LogP2.70
Rot. Bonds5

About N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3-fluorophenoxy)acetamide

N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3-fluorophenoxy)acetamide (PubChem CID 18158700) has the molecular formula C19H24FN3O4S and a molecular weight of 409.48 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3-fluorophenoxy)acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3-fluorophenoxy)acetamide
PubChem CID18158700
Molecular FormulaC19H24FN3O4S
Molecular Weight409.48 g/mol
Exact Mass409.15
IUPAC NameN-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3-fluorophenoxy)acetamide
SMILESCC(C)(C)c1cc(NC(=O)COc2cccc(F)c2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C19H24FN3O4S/c1-19(2,3)16-10-17(23(22-16)14-7-8-28(25,26)12-14)21-18(24)11-27-15-6-4-5-13(20)9-15/h4-6,9-10,14H,7-8,11-12H2,1-3H3,(H,21,24)
InChIKeyUXDYQZGNKAIUGK-UHFFFAOYSA-N
XLogP2.70
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3-fluorophenoxy)acetamide?
The IUPAC name of N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3-fluorophenoxy)acetamide (CID 18158700) is N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3-fluorophenoxy)acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3-fluorophenoxy)acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3-fluorophenoxy)acetamide is CC(C)(C)c1cc(NC(=O)COc2cccc(F)c2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3-fluorophenoxy)acetamide?
The InChIKey is UXDYQZGNKAIUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O4S/c1-19(2,3)16-10-17(23(22-16)14-7-8-28(25,26)12-14)21-18(24)11-27-15-6-4-5-13(20)9-15/h4-6,9-10,14H,7-8,11-12H2,1-3H3,(H,21,24).
What are the key properties of N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3-fluorophenoxy)acetamide?
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3-fluorophenoxy)acetamide has a molecular weight of 409.48 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3-fluorophenoxy)acetamide is sourced from PubChem (CID 18158700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).