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

C20H20FN3O5S — CID 41029695

IUPAC4-[(3R)-3-(4-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@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C20H20FN3O5S/c1-30(28,29)23-16-4-2-3-14(11-16)17-12-18(13-5-7-15(21)8-6-13)24(22-17)19(25)9-10-20(26)27/h2-8,11,18,23H,9-10,12H2,1H3,(H,26,27)/t18-/m1/s1
InChIKeyGYHPLHFEFZNVHA-GOSISDBHSA-N
MW433.46 g/mol
LogP2.74
Rot. Bonds7

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

4-[(3R)-3-(4-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 41029695) has the molecular formula C20H20FN3O5S and a molecular weight of 433.46 g/mol. Its IUPAC name is 4-[(3R)-3-(4-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3R)-3-(4-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID41029695
Molecular FormulaC20H20FN3O5S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Name4-[(3R)-3-(4-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@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C20H20FN3O5S/c1-30(28,29)23-16-4-2-3-14(11-16)17-12-18(13-5-7-15(21)8-6-13)24(22-17)19(25)9-10-20(26)27/h2-8,11,18,23H,9-10,12H2,1H3,(H,26,27)/t18-/m1/s1
InChIKeyGYHPLHFEFZNVHA-GOSISDBHSA-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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Related Compounds

4-[(3S)-3-[4-(dimethylamino)phenyl]-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 41043910
N-[3-[(3R)-3-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081138
4-[(3R)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 935727
4-[3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3712844
N-[3-[(3R)-3-(3-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081182
N-[3-[(3R)-3-(4-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081242
5-[(3S)-5-[3-(methanesulfonamido)phenyl]-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 51467176
N-[3-[(3R)-2-(2-methoxyacetyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081150
N-[3-[2-(2-morpholin-4-ylacetyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 42956572
N-[3-[(3S)-2-(2-methylpropanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081200
N-[3-[(3S)-2-(2,2-dimethylpropanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081203
N-[3-[2-butanoyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 91653596

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(4-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3R)-3-(4-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 41029695) is 4-[(3R)-3-(4-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3R)-3-(4-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3R)-3-(4-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@@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of 4-[(3R)-3-(4-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is GYHPLHFEFZNVHA-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20FN3O5S/c1-30(28,29)23-16-4-2-3-14(11-16)17-12-18(13-5-7-15(21)8-6-13)24(22-17)19(25)9-10-20(26)27/h2-8,11,18,23H,9-10,12H2,1H3,(H,26,27)/t18-/m1/s1.
What are the key properties of 4-[(3R)-3-(4-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[(3R)-3-(4-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-[(3R)-3-(4-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 41029695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).