N-(1,1-dioxothian-4-yl)-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide

C15H16FN3O3S — CID 75378460

IUPACN-(1,1-dioxothian-4-yl)-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide
SMILESO=C(NC1CCS(=O)(=O)CC1)c1cn[nH]c1-c1ccccc1F
InChIInChI=1S/C15H16FN3O3S/c16-13-4-2-1-3-11(13)14-12(9-17-19-14)15(20)18-10-5-7-23(21,22)8-6-10/h1-4,9-10H,5-8H2,(H,17,19)(H,18,20)
InChIKeyFBUYTUYKHRIQSG-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.52
Rot. Bonds3

About N-(1,1-dioxothian-4-yl)-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide

N-(1,1-dioxothian-4-yl)-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide (PubChem CID 75378460) has the molecular formula C15H16FN3O3S and a molecular weight of 337.38 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide
PubChem CID75378460
Molecular FormulaC15H16FN3O3S
Molecular Weight337.38 g/mol
Exact Mass337.09
IUPAC NameN-(1,1-dioxothian-4-yl)-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide
SMILESO=C(NC1CCS(=O)(=O)CC1)c1cn[nH]c1-c1ccccc1F
InChIInChI=1S/C15H16FN3O3S/c16-13-4-2-1-3-11(13)14-12(9-17-19-14)15(20)18-10-5-7-23(21,22)8-6-10/h1-4,9-10H,5-8H2,(H,17,19)(H,18,20)
InChIKeyFBUYTUYKHRIQSG-UHFFFAOYSA-N
XLogP1.52
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(1,1-dioxothian-4-yl)-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide (CID 75378460) is N-(1,1-dioxothian-4-yl)-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide is O=C(NC1CCS(=O)(=O)CC1)c1cn[nH]c1-c1ccccc1F.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide?
The InChIKey is FBUYTUYKHRIQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3S/c16-13-4-2-1-3-11(13)14-12(9-17-19-14)15(20)18-10-5-7-23(21,22)8-6-10/h1-4,9-10H,5-8H2,(H,17,19)(H,18,20).
What are the key properties of N-(1,1-dioxothian-4-yl)-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide?
N-(1,1-dioxothian-4-yl)-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide has a molecular weight of 337.38 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 75378460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).