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

C20H18FN3O3S — CID 22695262

IUPAC1-(1,1-dioxothiolan-3-yl)-N-(4-fluorophenyl)-5-phenylpyrazole-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1cc(-c2ccccc2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C20H18FN3O3S/c21-15-6-8-16(9-7-15)22-20(25)18-12-19(14-4-2-1-3-5-14)24(23-18)17-10-11-28(26,27)13-17/h1-9,12,17H,10-11,13H2,(H,22,25)
InChIKeyYKTGNSXXZSSSKB-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.30
Rot. Bonds4

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

1-(1,1-dioxothiolan-3-yl)-N-(4-fluorophenyl)-5-phenylpyrazole-3-carboxamide (PubChem CID 22695262) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-(4-fluorophenyl)-5-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-(4-fluorophenyl)-5-phenylpyrazole-3-carboxamide
PubChem CID22695262
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-(4-fluorophenyl)-5-phenylpyrazole-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1cc(-c2ccccc2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C20H18FN3O3S/c21-15-6-8-16(9-7-15)22-20(25)18-12-19(14-4-2-1-3-5-14)24(23-18)17-10-11-28(26,27)13-17/h1-9,12,17H,10-11,13H2,(H,22,25)
InChIKeyYKTGNSXXZSSSKB-UHFFFAOYSA-N
XLogP3.30
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-(4-fluorophenyl)-5-phenylpyrazole-3-carboxamide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-(4-fluorophenyl)-5-phenylpyrazole-3-carboxamide (CID 22695262) is 1-(1,1-dioxothiolan-3-yl)-N-(4-fluorophenyl)-5-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-(4-fluorophenyl)-5-phenylpyrazole-3-carboxamide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-(4-fluorophenyl)-5-phenylpyrazole-3-carboxamide is O=C(Nc1ccc(F)cc1)c1cc(-c2ccccc2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-(4-fluorophenyl)-5-phenylpyrazole-3-carboxamide?
The InChIKey is YKTGNSXXZSSSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c21-15-6-8-16(9-7-15)22-20(25)18-12-19(14-4-2-1-3-5-14)24(23-18)17-10-11-28(26,27)13-17/h1-9,12,17H,10-11,13H2,(H,22,25).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-(4-fluorophenyl)-5-phenylpyrazole-3-carboxamide?
1-(1,1-dioxothiolan-3-yl)-N-(4-fluorophenyl)-5-phenylpyrazole-3-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-(4-fluorophenyl)-5-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 22695262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).