methyl (4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylate

C24H25ClFN3O4S — CID 91465524

IUPACmethyl (4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1C[C@@H](S(=O)(=O)c2ccc(F)cc2Cl)CN1c1cc(C)nn1CCc1ccccc1
InChIInChI=1S/C24H25ClFN3O4S/c1-16-12-23(29(27-16)11-10-17-6-4-3-5-7-17)28-15-19(14-21(28)24(30)33-2)34(31,32)22-9-8-18(26)13-20(22)25/h3-9,12-13,19,21H,10-11,14-15H2,1-2H3/t19-,21?/m1/s1
InChIKeyTVZGINAVEMFZQO-YMBRHYMPSA-N
MW506.00 g/mol
LogP3.82
Rot. Bonds7

About methyl (4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylate

methyl (4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylate (PubChem CID 91465524) has the molecular formula C24H25ClFN3O4S and a molecular weight of 506.00 g/mol. Its IUPAC name is methyl (4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylate
PubChem CID91465524
Molecular FormulaC24H25ClFN3O4S
Molecular Weight506.00 g/mol
Exact Mass505.12
IUPAC Namemethyl (4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1C[C@@H](S(=O)(=O)c2ccc(F)cc2Cl)CN1c1cc(C)nn1CCc1ccccc1
InChIInChI=1S/C24H25ClFN3O4S/c1-16-12-23(29(27-16)11-10-17-6-4-3-5-7-17)28-15-19(14-21(28)24(30)33-2)34(31,32)22-9-8-18(26)13-20(22)25/h3-9,12-13,19,21H,10-11,14-15H2,1-2H3/t19-,21?/m1/s1
InChIKeyTVZGINAVEMFZQO-YMBRHYMPSA-N
XLogP3.82
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.00
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 59543745
(2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid
CID 68501108
1-[[[(2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidin-2-yl]-hydroxymethyl]amino]cyclopropane-1-carbonitrile
CID 162562118
methyl (4R)-1-[2-(2,6-dimethyl-4-pyridinyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 66770514
ethyl (2S,4R)-1-(5-methyl-2-phenylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 66771010
methyl (2R,4R)-1-[2-(3-acetamidophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 66771276
methyl 1-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 66770731
methyl (4R)-4-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxylate
CID 66770886
(2R,4R)-1-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 66771378
(2R,4R)-1-(2-benzyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46945025
(2S,4R)-1-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 68500154
(2R,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid
CID 68503101

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylate (CID 91465524) is methyl (4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylate is COC(=O)C1C[C@@H](S(=O)(=O)c2ccc(F)cc2Cl)CN1c1cc(C)nn1CCc1ccccc1.
What is the InChIKey of methyl (4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylate?
The InChIKey is TVZGINAVEMFZQO-YMBRHYMPSA-N. The full InChI is InChI=1S/C24H25ClFN3O4S/c1-16-12-23(29(27-16)11-10-17-6-4-3-5-7-17)28-15-19(14-21(28)24(30)33-2)34(31,32)22-9-8-18(26)13-20(22)25/h3-9,12-13,19,21H,10-11,14-15H2,1-2H3/t19-,21?/m1/s1.
What are the key properties of methyl (4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylate?
methyl (4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylate has a molecular weight of 506.00 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 91465524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).