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

C21H21FN3O5S- — CID 6977867

IUPAC5-[(3R)-3-(2-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
SMILESCS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCCC(=O)[O-])[C@@H](c3ccccc3F)C2)c1
InChIInChI=1S/C21H22FN3O5S/c1-31(29,30)24-15-7-4-6-14(12-15)18-13-19(16-8-2-3-9-17(16)22)25(23-18)20(26)10-5-11-21(27)28/h2-4,6-9,12,19,24H,5,10-11,13H2,1H3,(H,27,28)/p-1/t19-/m1/s1
InChIKeyAJKARBNOTBAECJ-LJQANCHMSA-M
MW446.48 g/mol
LogP1.80
Rot. Bonds8

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

5-[(3R)-3-(2-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-5-oxopentanoate (PubChem CID 6977867) has the molecular formula C21H21FN3O5S- and a molecular weight of 446.48 g/mol. Its IUPAC name is 5-[(3R)-3-(2-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Name5-[(3R)-3-(2-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
PubChem CID6977867
Molecular FormulaC21H21FN3O5S-
Molecular Weight446.48 g/mol
Exact Mass446.12
IUPAC Name5-[(3R)-3-(2-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
SMILESCS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCCC(=O)[O-])[C@@H](c3ccccc3F)C2)c1
InChIInChI=1S/C21H22FN3O5S/c1-31(29,30)24-15-7-4-6-14(12-15)18-13-19(16-8-2-3-9-17(16)22)25(23-18)20(26)10-5-11-21(27)28/h2-4,6-9,12,19,24H,5,10-11,13H2,1H3,(H,27,28)/p-1/t19-/m1/s1
InChIKeyAJKARBNOTBAECJ-LJQANCHMSA-M
XLogP1.80
TPSA118.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[2-acetyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 4285425
5-[(3S)-5-[3-(methanesulfonamido)phenyl]-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 51467176
N-[3-[3-(2-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 3253965
5-[(3S)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 7058553
N-[3-[(3S)-2-(cyclohexanecarbonyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41049197
4-[(3S)-3-(furan-2-yl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 7081161
4-[(3S)-3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6945845
4-[(3R)-3-(4-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 41029695
N-[3-[(3S)-3-(2-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41043565
N-[4-[(3R)-3-(2-fluorophenyl)-2-(2-methoxyacetyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 51967709
N-[3-[(3R)-3-(3-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081182
N-[3-[2-butanoyl-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 71847898

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-(2-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-5-oxopentanoate?
The IUPAC name of 5-[(3R)-3-(2-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-5-oxopentanoate (CID 6977867) is 5-[(3R)-3-(2-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-5-oxopentanoate.
What is the SMILES notation for 5-[(3R)-3-(2-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-5-oxopentanoate?
The canonical SMILES for 5-[(3R)-3-(2-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-5-oxopentanoate is CS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCCC(=O)[O-])[C@@H](c3ccccc3F)C2)c1.
What is the InChIKey of 5-[(3R)-3-(2-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-5-oxopentanoate?
The InChIKey is AJKARBNOTBAECJ-LJQANCHMSA-M. The full InChI is InChI=1S/C21H22FN3O5S/c1-31(29,30)24-15-7-4-6-14(12-15)18-13-19(16-8-2-3-9-17(16)22)25(23-18)20(26)10-5-11-21(27)28/h2-4,6-9,12,19,24H,5,10-11,13H2,1H3,(H,27,28)/p-1/t19-/m1/s1.
What are the key properties of 5-[(3R)-3-(2-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-5-oxopentanoate?
5-[(3R)-3-(2-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-5-oxopentanoate has a molecular weight of 446.48 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-(2-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 6977867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).