5-N-(2-ethylsulfonylphenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide

C19H19FN4O4S — CID 55613122

IUPAC5-N-(2-ethylsulfonylphenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESCCS(=O)(=O)c1ccccc1NC(=O)C1=NN(c2ccc(F)cc2)C(C(N)=O)C1
InChIInChI=1S/C19H19FN4O4S/c1-2-29(27,28)17-6-4-3-5-14(17)22-19(26)15-11-16(18(21)25)24(23-15)13-9-7-12(20)8-10-13/h3-10,16H,2,11H2,1H3,(H2,21,25)(H,22,26)
InChIKeyWMURQGOBRDUUAT-UHFFFAOYSA-N
MW418.45 g/mol
LogP1.68
Rot. Bonds6

About 5-N-(2-ethylsulfonylphenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide

5-N-(2-ethylsulfonylphenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide (PubChem CID 55613122) has the molecular formula C19H19FN4O4S and a molecular weight of 418.45 g/mol. Its IUPAC name is 5-N-(2-ethylsulfonylphenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-(2-ethylsulfonylphenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
PubChem CID55613122
Molecular FormulaC19H19FN4O4S
Molecular Weight418.45 g/mol
Exact Mass418.11
IUPAC Name5-N-(2-ethylsulfonylphenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESCCS(=O)(=O)c1ccccc1NC(=O)C1=NN(c2ccc(F)cc2)C(C(N)=O)C1
InChIInChI=1S/C19H19FN4O4S/c1-2-29(27,28)17-6-4-3-5-14(17)22-19(26)15-11-16(18(21)25)24(23-15)13-9-7-12(20)8-10-13/h3-10,16H,2,11H2,1H3,(H2,21,25)(H,22,26)
InChIKeyWMURQGOBRDUUAT-UHFFFAOYSA-N
XLogP1.68
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-N-(2-ethylsulfonylphenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The IUPAC name of 5-N-(2-ethylsulfonylphenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide (CID 55613122) is 5-N-(2-ethylsulfonylphenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide.
What is the SMILES notation for 5-N-(2-ethylsulfonylphenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The canonical SMILES for 5-N-(2-ethylsulfonylphenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide is CCS(=O)(=O)c1ccccc1NC(=O)C1=NN(c2ccc(F)cc2)C(C(N)=O)C1.
What is the InChIKey of 5-N-(2-ethylsulfonylphenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The InChIKey is WMURQGOBRDUUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O4S/c1-2-29(27,28)17-6-4-3-5-14(17)22-19(26)15-11-16(18(21)25)24(23-15)13-9-7-12(20)8-10-13/h3-10,16H,2,11H2,1H3,(H2,21,25)(H,22,26).
What are the key properties of 5-N-(2-ethylsulfonylphenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
5-N-(2-ethylsulfonylphenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide has a molecular weight of 418.45 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-ethylsulfonylphenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 55613122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).