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

C20H20FN3O5S — CID 40900768

IUPAC4-[(3R)-3-(2-fluorophenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCS(=O)(=O)Nc1ccccc1C1=NN(C(=O)CCC(=O)O)[C@@H](c2ccccc2F)C1
InChIInChI=1S/C20H20FN3O5S/c1-30(28,29)23-16-9-5-3-7-14(16)17-12-18(13-6-2-4-8-15(13)21)24(22-17)19(25)10-11-20(26)27/h2-9,18,23H,10-12H2,1H3,(H,26,27)/t18-/m1/s1
InChIKeyBWUGBWQTSDWEIT-GOSISDBHSA-N
MW433.46 g/mol
LogP2.74
Rot. Bonds7

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

4-[(3R)-3-(2-fluorophenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 40900768) has the molecular formula C20H20FN3O5S and a molecular weight of 433.46 g/mol. Its IUPAC name is 4-[(3R)-3-(2-fluorophenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3R)-3-(2-fluorophenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID40900768
Molecular FormulaC20H20FN3O5S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Name4-[(3R)-3-(2-fluorophenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCS(=O)(=O)Nc1ccccc1C1=NN(C(=O)CCC(=O)O)[C@@H](c2ccccc2F)C1
InChIInChI=1S/C20H20FN3O5S/c1-30(28,29)23-16-9-5-3-7-14(16)17-12-18(13-6-2-4-8-15(13)21)24(22-17)19(25)10-11-20(26)27/h2-9,18,23H,10-12H2,1H3,(H,26,27)/t18-/m1/s1
InChIKeyBWUGBWQTSDWEIT-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-[5-(2-hydroxyphenyl)-3-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136544253
4-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 51474822
4-[(3R)-5-[2-(methanesulfonamido)phenyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 51456948
4-[(3R)-5-[2-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 40921295
4-[(3R)-5-[2-(benzenesulfonamido)phenyl]-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 51701306
N-[2-[(3S)-2-benzoyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41062412
N-[2-[(3R)-5-(2-chlorophenyl)-2-propanoyl-3,4-dihydropyrazol-3-yl]phenyl]methanesulfonamide
CID 124842816
N-[2-[(3R)-2-acetyl-5-(2-methylphenyl)-3,4-dihydropyrazol-3-yl]phenyl]methanesulfonamide
CID 124738944
N-[2-[5-(2-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-3-yl]phenyl]methanesulfonamide
CID 119053236
N-[4-[(3R)-3-(2-fluorophenyl)-2-(2-methoxyacetyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 51967709
N-[2-[(3S)-2-(2-methoxyacetyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 100663364
5-[(3R)-3-(2-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 6977867

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(2-fluorophenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3R)-3-(2-fluorophenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 40900768) is 4-[(3R)-3-(2-fluorophenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3R)-3-(2-fluorophenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3R)-3-(2-fluorophenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is CS(=O)(=O)Nc1ccccc1C1=NN(C(=O)CCC(=O)O)[C@@H](c2ccccc2F)C1.
What is the InChIKey of 4-[(3R)-3-(2-fluorophenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is BWUGBWQTSDWEIT-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20FN3O5S/c1-30(28,29)23-16-9-5-3-7-14(16)17-12-18(13-6-2-4-8-15(13)21)24(22-17)19(25)10-11-20(26)27/h2-9,18,23H,10-12H2,1H3,(H,26,27)/t18-/m1/s1.
What are the key properties of 4-[(3R)-3-(2-fluorophenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[(3R)-3-(2-fluorophenyl)-5-[2-(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-(2-fluorophenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 40900768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).