ethyl (2S,4R)-1-(5-methyl-2-phenylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate

C24H24F3N3O4S — CID 66771010

IUPACethyl (2S,4R)-1-(5-methyl-2-phenylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1cc(C)nn1-c1ccccc1
InChIInChI=1S/C24H24F3N3O4S/c1-3-34-23(31)20-14-18(35(32,33)21-12-8-7-11-19(21)24(25,26)27)15-29(20)22-13-16(2)28-30(22)17-9-5-4-6-10-17/h4-13,18,20H,3,14-15H2,1-2H3/t18-,20+/m1/s1
InChIKeyXRZVUPHAHFEFQX-QUCCMNQESA-N
MW507.53 g/mol
LogP4.18
Rot. Bonds6

About ethyl (2S,4R)-1-(5-methyl-2-phenylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate

ethyl (2S,4R)-1-(5-methyl-2-phenylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate (PubChem CID 66771010) has the molecular formula C24H24F3N3O4S and a molecular weight of 507.53 g/mol. Its IUPAC name is ethyl (2S,4R)-1-(5-methyl-2-phenylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4R)-1-(5-methyl-2-phenylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
PubChem CID66771010
Molecular FormulaC24H24F3N3O4S
Molecular Weight507.53 g/mol
Exact Mass507.14
IUPAC Nameethyl (2S,4R)-1-(5-methyl-2-phenylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1cc(C)nn1-c1ccccc1
InChIInChI=1S/C24H24F3N3O4S/c1-3-34-23(31)20-14-18(35(32,33)21-12-8-7-11-19(21)24(25,26)27)15-29(20)22-13-16(2)28-30(22)17-9-5-4-6-10-17/h4-13,18,20H,3,14-15H2,1-2H3/t18-,20+/m1/s1
InChIKeyXRZVUPHAHFEFQX-QUCCMNQESA-N
XLogP4.18
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.53
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-methyl-2-phenylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 66770611
methyl (4R)-1-[2-(2,6-dimethyl-4-pyridinyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 66770514
(2S,4R)-1-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 68500154
methyl 1-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 66770731
methyl (2R,4R)-1-[2-(3-acetamidophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 66771276
(2S,4R)-1-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46946227
(2S,4R)-N-(1-cyanocyclopropyl)-1-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46945224
(2R,4R)-1-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 66771378
(2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-methyl-4-pyridinyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 66770529
(2S,4R)-4-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid
CID 66770645
1-[3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 87142939
(2R,4R)-1-(2-benzyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46945025

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-1-(5-methyl-2-phenylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,4R)-1-(5-methyl-2-phenylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate (CID 66771010) is ethyl (2S,4R)-1-(5-methyl-2-phenylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4R)-1-(5-methyl-2-phenylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4R)-1-(5-methyl-2-phenylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1cc(C)nn1-c1ccccc1.
What is the InChIKey of ethyl (2S,4R)-1-(5-methyl-2-phenylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The InChIKey is XRZVUPHAHFEFQX-QUCCMNQESA-N. The full InChI is InChI=1S/C24H24F3N3O4S/c1-3-34-23(31)20-14-18(35(32,33)21-12-8-7-11-19(21)24(25,26)27)15-29(20)22-13-16(2)28-30(22)17-9-5-4-6-10-17/h4-13,18,20H,3,14-15H2,1-2H3/t18-,20+/m1/s1.
What are the key properties of ethyl (2S,4R)-1-(5-methyl-2-phenylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
ethyl (2S,4R)-1-(5-methyl-2-phenylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate has a molecular weight of 507.53 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R)-1-(5-methyl-2-phenylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 66771010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).