1-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-3-methyl-1-(oxan-4-yl)pyrazol-5-yl]pyrrolidine-2-carboxylic acid

C22H25ClF3N3O6S — CID 68761496

IUPAC1-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-3-methyl-1-(oxan-4-yl)pyrazol-5-yl]pyrrolidine-2-carboxylic acid
SMILESCc1nn(C2CCOCC2)c(N2CCCC2C(=O)O)c1S(=O)(=O)c1ccc(OCC(F)(F)F)cc1Cl
InChIInChI=1S/C22H25ClF3N3O6S/c1-13-19(36(32,33)18-5-4-15(11-16(18)23)35-12-22(24,25)26)20(28-8-2-3-17(28)21(30)31)29(27-13)14-6-9-34-10-7-14/h4-5,11,14,17H,2-3,6-10,12H2,1H3,(H,30,31)
InChIKeyQJKLTZXEDFERAM-UHFFFAOYSA-N
MW551.97 g/mol
LogP4.02
Rot. Bonds7

About 1-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-3-methyl-1-(oxan-4-yl)pyrazol-5-yl]pyrrolidine-2-carboxylic acid

1-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-3-methyl-1-(oxan-4-yl)pyrazol-5-yl]pyrrolidine-2-carboxylic acid (PubChem CID 68761496) has the molecular formula C22H25ClF3N3O6S and a molecular weight of 551.97 g/mol. Its IUPAC name is 1-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-3-methyl-1-(oxan-4-yl)pyrazol-5-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-3-methyl-1-(oxan-4-yl)pyrazol-5-yl]pyrrolidine-2-carboxylic acid
PubChem CID68761496
Molecular FormulaC22H25ClF3N3O6S
Molecular Weight551.97 g/mol
Exact Mass551.11
IUPAC Name1-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-3-methyl-1-(oxan-4-yl)pyrazol-5-yl]pyrrolidine-2-carboxylic acid
SMILESCc1nn(C2CCOCC2)c(N2CCCC2C(=O)O)c1S(=O)(=O)c1ccc(OCC(F)(F)F)cc1Cl
InChIInChI=1S/C22H25ClF3N3O6S/c1-13-19(36(32,33)18-5-4-15(11-16(18)23)35-12-22(24,25)26)20(28-8-2-3-17(28)21(30)31)29(27-13)14-6-9-34-10-7-14/h4-5,11,14,17H,2-3,6-10,12H2,1H3,(H,30,31)
InChIKeyQJKLTZXEDFERAM-UHFFFAOYSA-N
XLogP4.02
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.97
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-3-methyl-1-(oxan-4-yl)pyrazol-5-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-3-methyl-1-(oxan-4-yl)pyrazol-5-yl]pyrrolidine-2-carboxylic acid (CID 68761496) is 1-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-3-methyl-1-(oxan-4-yl)pyrazol-5-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-3-methyl-1-(oxan-4-yl)pyrazol-5-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-3-methyl-1-(oxan-4-yl)pyrazol-5-yl]pyrrolidine-2-carboxylic acid is Cc1nn(C2CCOCC2)c(N2CCCC2C(=O)O)c1S(=O)(=O)c1ccc(OCC(F)(F)F)cc1Cl.
What is the InChIKey of 1-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-3-methyl-1-(oxan-4-yl)pyrazol-5-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is QJKLTZXEDFERAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N3O6S/c1-13-19(36(32,33)18-5-4-15(11-16(18)23)35-12-22(24,25)26)20(28-8-2-3-17(28)21(30)31)29(27-13)14-6-9-34-10-7-14/h4-5,11,14,17H,2-3,6-10,12H2,1H3,(H,30,31).
What are the key properties of 1-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-3-methyl-1-(oxan-4-yl)pyrazol-5-yl]pyrrolidine-2-carboxylic acid?
1-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-3-methyl-1-(oxan-4-yl)pyrazol-5-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 551.97 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-3-methyl-1-(oxan-4-yl)pyrazol-5-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68761496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).