(3R,4R)-4-methyl-5-oxo-N-[1-phenyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide

C22H19F3N4O3 — CID 71510275

IUPAC(3R,4R)-4-methyl-5-oxo-N-[1-phenyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide
SMILESC[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OC(F)(F)F)c2)n(-c2ccccc2)n1
InChIInChI=1S/C22H19F3N4O3/c1-13-17(12-26-20(13)30)21(31)27-19-11-18(29(28-19)15-7-3-2-4-8-15)14-6-5-9-16(10-14)32-22(23,24)25/h2-11,13,17H,12H2,1H3,(H,26,30)(H,27,28,31)/t13-,17+/m1/s1
InChIKeyHKQCVLMFGGWDCL-DYVFJYSZSA-N
MW444.41 g/mol
LogP3.76
Rot. Bonds5

About (3R,4R)-4-methyl-5-oxo-N-[1-phenyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide

(3R,4R)-4-methyl-5-oxo-N-[1-phenyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide (PubChem CID 71510275) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is (3R,4R)-4-methyl-5-oxo-N-[1-phenyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-4-methyl-5-oxo-N-[1-phenyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide
PubChem CID71510275
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC Name(3R,4R)-4-methyl-5-oxo-N-[1-phenyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide
SMILESC[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OC(F)(F)F)c2)n(-c2ccccc2)n1
InChIInChI=1S/C22H19F3N4O3/c1-13-17(12-26-20(13)30)21(31)27-19-11-18(29(28-19)15-7-3-2-4-8-15)14-6-5-9-16(10-14)32-22(23,24)25/h2-11,13,17H,12H2,1H3,(H,26,30)(H,27,28,31)/t13-,17+/m1/s1
InChIKeyHKQCVLMFGGWDCL-DYVFJYSZSA-N
XLogP3.76
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-methyl-5-oxo-N-[1-phenyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-4-methyl-5-oxo-N-[1-phenyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide (CID 71510275) is (3R,4R)-4-methyl-5-oxo-N-[1-phenyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-4-methyl-5-oxo-N-[1-phenyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-4-methyl-5-oxo-N-[1-phenyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide is C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OC(F)(F)F)c2)n(-c2ccccc2)n1.
What is the InChIKey of (3R,4R)-4-methyl-5-oxo-N-[1-phenyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide?
The InChIKey is HKQCVLMFGGWDCL-DYVFJYSZSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-13-17(12-26-20(13)30)21(31)27-19-11-18(29(28-19)15-7-3-2-4-8-15)14-6-5-9-16(10-14)32-22(23,24)25/h2-11,13,17H,12H2,1H3,(H,26,30)(H,27,28,31)/t13-,17+/m1/s1.
What are the key properties of (3R,4R)-4-methyl-5-oxo-N-[1-phenyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide?
(3R,4R)-4-methyl-5-oxo-N-[1-phenyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide has a molecular weight of 444.41 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-methyl-5-oxo-N-[1-phenyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 71510275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).