4-[3-(3-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C20H20FN3O5S — CID 2980061

IUPAC4-[3-(3-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCC(=O)O)C(c3cccc(F)c3)C2)c1
InChIInChI=1S/C20H20FN3O5S/c1-30(28,29)23-16-7-3-4-13(11-16)17-12-18(14-5-2-6-15(21)10-14)24(22-17)19(25)8-9-20(26)27/h2-7,10-11,18,23H,8-9,12H2,1H3,(H,26,27)
InChIKeyFHZSXBTVIHGXTJ-UHFFFAOYSA-N
MW433.46 g/mol
LogP2.74
Rot. Bonds7

About 4-[3-(3-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[3-(3-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 2980061) has the molecular formula C20H20FN3O5S and a molecular weight of 433.46 g/mol. Its IUPAC name is 4-[3-(3-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(3-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID2980061
Molecular FormulaC20H20FN3O5S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Name4-[3-(3-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCC(=O)O)C(c3cccc(F)c3)C2)c1
InChIInChI=1S/C20H20FN3O5S/c1-30(28,29)23-16-7-3-4-13(11-16)17-12-18(14-5-2-6-15(21)10-14)24(22-17)19(25)8-9-20(26)27/h2-7,10-11,18,23H,8-9,12H2,1H3,(H,26,27)
InChIKeyFHZSXBTVIHGXTJ-UHFFFAOYSA-N
XLogP2.74
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(3-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 2980061) is 4-[3-(3-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(3-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(3-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is CS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCC(=O)O)C(c3cccc(F)c3)C2)c1.
What is the InChIKey of 4-[3-(3-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is FHZSXBTVIHGXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O5S/c1-30(28,29)23-16-7-3-4-13(11-16)17-12-18(14-5-2-6-15(21)10-14)24(22-17)19(25)8-9-20(26)27/h2-7,10-11,18,23H,8-9,12H2,1H3,(H,26,27).
What are the key properties of 4-[3-(3-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[3-(3-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 433.46 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 2980061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).