methyl (4R)-4-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxylate

C16H22F3N3O4S — CID 66770886

IUPACmethyl (4R)-4-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1C[C@@H](S(=O)(=O)CC2CC2)CN1c1cc(C)nn1CC(F)(F)F
InChIInChI=1S/C16H22F3N3O4S/c1-10-5-14(22(20-10)9-16(17,18)19)21-7-12(6-13(21)15(23)26-2)27(24,25)8-11-3-4-11/h5,11-13H,3-4,6-9H2,1-2H3/t12-,13?/m1/s1
InChIKeyPUAQHDRJHKUYKA-PZORYLMUSA-N
MW409.43 g/mol
LogP1.70
Rot. Bonds6

About methyl (4R)-4-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxylate

methyl (4R)-4-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxylate (PubChem CID 66770886) has the molecular formula C16H22F3N3O4S and a molecular weight of 409.43 g/mol. Its IUPAC name is methyl (4R)-4-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxylate
PubChem CID66770886
Molecular FormulaC16H22F3N3O4S
Molecular Weight409.43 g/mol
Exact Mass409.13
IUPAC Namemethyl (4R)-4-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1C[C@@H](S(=O)(=O)CC2CC2)CN1c1cc(C)nn1CC(F)(F)F
InChIInChI=1S/C16H22F3N3O4S/c1-10-5-14(22(20-10)9-16(17,18)19)21-7-12(6-13(21)15(23)26-2)27(24,25)8-11-3-4-11/h5,11-13H,3-4,6-9H2,1-2H3/t12-,13?/m1/s1
InChIKeyPUAQHDRJHKUYKA-PZORYLMUSA-N
XLogP1.70
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (4R)-4-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxylate (CID 66770886) is methyl (4R)-4-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (4R)-4-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (4R)-4-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxylate is COC(=O)C1C[C@@H](S(=O)(=O)CC2CC2)CN1c1cc(C)nn1CC(F)(F)F.
What is the InChIKey of methyl (4R)-4-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxylate?
The InChIKey is PUAQHDRJHKUYKA-PZORYLMUSA-N. The full InChI is InChI=1S/C16H22F3N3O4S/c1-10-5-14(22(20-10)9-16(17,18)19)21-7-12(6-13(21)15(23)26-2)27(24,25)8-11-3-4-11/h5,11-13H,3-4,6-9H2,1-2H3/t12-,13?/m1/s1.
What are the key properties of methyl (4R)-4-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxylate?
methyl (4R)-4-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxylate has a molecular weight of 409.43 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 66770886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).