(2S,3R,4S)-3,4-dimethyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide

C12H17F3N4O — CID 126670601

IUPAC(2S,3R,4S)-3,4-dimethyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
SMILESC[C@@H]1[C@H](C)CN[C@@H]1C(=O)Nc1ccn(CC(F)(F)F)n1
InChIInChI=1S/C12H17F3N4O/c1-7-5-16-10(8(7)2)11(20)17-9-3-4-19(18-9)6-12(13,14)15/h3-4,7-8,10,16H,5-6H2,1-2H3,(H,17,18,20)/t7-,8-,10+/m1/s1
InChIKeyQMCXGDHLGLGKMJ-MRTMQBJTSA-N
MW290.29 g/mol
LogP1.63
Rot. Bonds3

About (2S,3R,4S)-3,4-dimethyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide

(2S,3R,4S)-3,4-dimethyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide (PubChem CID 126670601) has the molecular formula C12H17F3N4O and a molecular weight of 290.29 g/mol. Its IUPAC name is (2S,3R,4S)-3,4-dimethyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4S)-3,4-dimethyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
PubChem CID126670601
Molecular FormulaC12H17F3N4O
Molecular Weight290.29 g/mol
Exact Mass290.14
IUPAC Name(2S,3R,4S)-3,4-dimethyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
SMILESC[C@@H]1[C@H](C)CN[C@@H]1C(=O)Nc1ccn(CC(F)(F)F)n1
InChIInChI=1S/C12H17F3N4O/c1-7-5-16-10(8(7)2)11(20)17-9-3-4-19(18-9)6-12(13,14)15/h3-4,7-8,10,16H,5-6H2,1-2H3,(H,17,18,20)/t7-,8-,10+/m1/s1
InChIKeyQMCXGDHLGLGKMJ-MRTMQBJTSA-N
XLogP1.63
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-3,4-dimethyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R,4S)-3,4-dimethyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide (CID 126670601) is (2S,3R,4S)-3,4-dimethyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R,4S)-3,4-dimethyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R,4S)-3,4-dimethyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide is C[C@@H]1[C@H](C)CN[C@@H]1C(=O)Nc1ccn(CC(F)(F)F)n1.
What is the InChIKey of (2S,3R,4S)-3,4-dimethyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is QMCXGDHLGLGKMJ-MRTMQBJTSA-N. The full InChI is InChI=1S/C12H17F3N4O/c1-7-5-16-10(8(7)2)11(20)17-9-3-4-19(18-9)6-12(13,14)15/h3-4,7-8,10,16H,5-6H2,1-2H3,(H,17,18,20)/t7-,8-,10+/m1/s1.
What are the key properties of (2S,3R,4S)-3,4-dimethyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
(2S,3R,4S)-3,4-dimethyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 290.29 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-3,4-dimethyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126670601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).