methyl (4R)-1-(5-methyl-1H-pyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate

C17H18F3N3O4S — CID 91369060

IUPACmethyl (4R)-1-(5-methyl-1H-pyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1cc(C)[nH]n1
InChIInChI=1S/C17H18F3N3O4S/c1-10-7-15(22-21-10)23-9-11(8-13(23)16(24)27-2)28(25,26)14-6-4-3-5-12(14)17(18,19)20/h3-7,11,13H,8-9H2,1-2H3,(H,21,22)/t11-,13?/m1/s1
InChIKeyFLMPJZLQRWMFCJ-JTDNENJMSA-N
MW417.41 g/mol
LogP2.33
Rot. Bonds4

About methyl (4R)-1-(5-methyl-1H-pyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate

methyl (4R)-1-(5-methyl-1H-pyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate (PubChem CID 91369060) has the molecular formula C17H18F3N3O4S and a molecular weight of 417.41 g/mol. Its IUPAC name is methyl (4R)-1-(5-methyl-1H-pyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-1-(5-methyl-1H-pyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
PubChem CID91369060
Molecular FormulaC17H18F3N3O4S
Molecular Weight417.41 g/mol
Exact Mass417.10
IUPAC Namemethyl (4R)-1-(5-methyl-1H-pyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1cc(C)[nH]n1
InChIInChI=1S/C17H18F3N3O4S/c1-10-7-15(22-21-10)23-9-11(8-13(23)16(24)27-2)28(25,26)14-6-4-3-5-12(14)17(18,19)20/h3-7,11,13H,8-9H2,1-2H3,(H,21,22)/t11-,13?/m1/s1
InChIKeyFLMPJZLQRWMFCJ-JTDNENJMSA-N
XLogP2.33
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-1-(5-methyl-1H-pyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (4R)-1-(5-methyl-1H-pyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate (CID 91369060) is methyl (4R)-1-(5-methyl-1H-pyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (4R)-1-(5-methyl-1H-pyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (4R)-1-(5-methyl-1H-pyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate is COC(=O)C1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1cc(C)[nH]n1.
What is the InChIKey of methyl (4R)-1-(5-methyl-1H-pyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The InChIKey is FLMPJZLQRWMFCJ-JTDNENJMSA-N. The full InChI is InChI=1S/C17H18F3N3O4S/c1-10-7-15(22-21-10)23-9-11(8-13(23)16(24)27-2)28(25,26)14-6-4-3-5-12(14)17(18,19)20/h3-7,11,13H,8-9H2,1-2H3,(H,21,22)/t11-,13?/m1/s1.
What are the key properties of methyl (4R)-1-(5-methyl-1H-pyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
methyl (4R)-1-(5-methyl-1H-pyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate has a molecular weight of 417.41 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-1-(5-methyl-1H-pyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 91369060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).