(3S,4S)-3-(hydroxymethyl)-4-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-1-carboxamide

C13H19F3N4O2 — CID 126805980

IUPAC(3S,4S)-3-(hydroxymethyl)-4-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-1-carboxamide
SMILESC[C@@H]1CN(C(=O)NCc2cn(C)nc2C(F)(F)F)C[C@H]1CO
InChIInChI=1S/C13H19F3N4O2/c1-8-4-20(6-10(8)7-21)12(22)17-3-9-5-19(2)18-11(9)13(14,15)16/h5,8,10,21H,3-4,6-7H2,1-2H3,(H,17,22)/t8-,10+/m1/s1
InChIKeyZDNMUJVNUKUHKO-SCZZXKLOSA-N
MW320.32 g/mol
LogP1.21
Rot. Bonds3

About (3S,4S)-3-(hydroxymethyl)-4-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-1-carboxamide

(3S,4S)-3-(hydroxymethyl)-4-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-1-carboxamide (PubChem CID 126805980) has the molecular formula C13H19F3N4O2 and a molecular weight of 320.32 g/mol. Its IUPAC name is (3S,4S)-3-(hydroxymethyl)-4-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4S)-3-(hydroxymethyl)-4-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-1-carboxamide
PubChem CID126805980
Molecular FormulaC13H19F3N4O2
Molecular Weight320.32 g/mol
Exact Mass320.15
IUPAC Name(3S,4S)-3-(hydroxymethyl)-4-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-1-carboxamide
SMILESC[C@@H]1CN(C(=O)NCc2cn(C)nc2C(F)(F)F)C[C@H]1CO
InChIInChI=1S/C13H19F3N4O2/c1-8-4-20(6-10(8)7-21)12(22)17-3-9-5-19(2)18-11(9)13(14,15)16/h5,8,10,21H,3-4,6-7H2,1-2H3,(H,17,22)/t8-,10+/m1/s1
InChIKeyZDNMUJVNUKUHKO-SCZZXKLOSA-N
XLogP1.21
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(hydroxymethyl)-4-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S,4S)-3-(hydroxymethyl)-4-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-1-carboxamide (CID 126805980) is (3S,4S)-3-(hydroxymethyl)-4-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4S)-3-(hydroxymethyl)-4-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4S)-3-(hydroxymethyl)-4-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-1-carboxamide is C[C@@H]1CN(C(=O)NCc2cn(C)nc2C(F)(F)F)C[C@H]1CO.
What is the InChIKey of (3S,4S)-3-(hydroxymethyl)-4-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-1-carboxamide?
The InChIKey is ZDNMUJVNUKUHKO-SCZZXKLOSA-N. The full InChI is InChI=1S/C13H19F3N4O2/c1-8-4-20(6-10(8)7-21)12(22)17-3-9-5-19(2)18-11(9)13(14,15)16/h5,8,10,21H,3-4,6-7H2,1-2H3,(H,17,22)/t8-,10+/m1/s1.
What are the key properties of (3S,4S)-3-(hydroxymethyl)-4-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-1-carboxamide?
(3S,4S)-3-(hydroxymethyl)-4-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-1-carboxamide has a molecular weight of 320.32 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(hydroxymethyl)-4-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 126805980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).