(2S)-2-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid

C22H20F3N3O4S — CID 67278173

IUPAC(2S)-2-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(N2CCC[C@@]2(C(=O)O)S(=O)(=O)c2ccccc2)n(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C22H20F3N3O4S/c1-15-14-19(28(26-15)17-10-8-16(9-11-17)22(23,24)25)27-13-5-12-21(27,20(29)30)33(31,32)18-6-3-2-4-7-18/h2-4,6-11,14H,5,12-13H2,1H3,(H,29,30)/t21-/m0/s1
InChIKeyGXUNIRITULYZHI-NRFANRHFSA-N
MW479.48 g/mol
LogP4.05
Rot. Bonds5

About (2S)-2-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid

(2S)-2-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid (PubChem CID 67278173) has the molecular formula C22H20F3N3O4S and a molecular weight of 479.48 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid
PubChem CID67278173
Molecular FormulaC22H20F3N3O4S
Molecular Weight479.48 g/mol
Exact Mass479.11
IUPAC Name(2S)-2-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(N2CCC[C@@]2(C(=O)O)S(=O)(=O)c2ccccc2)n(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C22H20F3N3O4S/c1-15-14-19(28(26-15)17-10-8-16(9-11-17)22(23,24)25)27-13-5-12-21(27,20(29)30)33(31,32)18-6-3-2-4-7-18/h2-4,6-11,14H,5,12-13H2,1H3,(H,29,30)/t21-/m0/s1
InChIKeyGXUNIRITULYZHI-NRFANRHFSA-N
XLogP4.05
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-4-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid
CID 66770645
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 59543474
1-(5-methyl-2-phenylpyrazol-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 56844199
[4-(3,5-dimethylpyrazol-1-yl)phenyl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26870232
1-(5-methyl-2-phenylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 66770611
(2S,4R)-1-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 68500154
1-(benzenesulfonyl)-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]piperidine-4-carboxamide
CID 55502873
(2S,4R)-1-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46946227
[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 10411191
N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]benzenesulfonamide
CID 40777672
3-(5-methyl-2-phenylpyrazol-3-yl)oxysulfonylbenzoic acid
CID 22696559
N-[2-[4-(benzenesulfonamido)phenyl]-5-methylpyrazol-3-yl]acetamide
CID 43069485

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid (CID 67278173) is (2S)-2-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid is Cc1cc(N2CCC[C@@]2(C(=O)O)S(=O)(=O)c2ccccc2)n(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of (2S)-2-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is GXUNIRITULYZHI-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20F3N3O4S/c1-15-14-19(28(26-15)17-10-8-16(9-11-17)22(23,24)25)27-13-5-12-21(27,20(29)30)33(31,32)18-6-3-2-4-7-18/h2-4,6-11,14H,5,12-13H2,1H3,(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-2-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid?
(2S)-2-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 479.48 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67278173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).