(2S)-N-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

C15H23F3N4O2 — CID 75473257

IUPAC(2S)-N-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCc1nn(CC(F)(F)F)c(C)c1C(C)NC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C15H23F3N4O2/c1-9(19-14(24)21-6-4-5-12(21)7-23)13-10(2)20-22(11(13)3)8-15(16,17)18/h9,12,23H,4-8H2,1-3H3,(H,19,24)/t9?,12-/m0/s1
InChIKeyYVMHRSHGRJXMHD-ACGXKRRESA-N
MW348.37 g/mol
LogP2.29
Rot. Bonds4

About (2S)-N-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

(2S)-N-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 75473257) has the molecular formula C15H23F3N4O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is (2S)-N-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID75473257
Molecular FormulaC15H23F3N4O2
Molecular Weight348.37 g/mol
Exact Mass348.18
IUPAC Name(2S)-N-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCc1nn(CC(F)(F)F)c(C)c1C(C)NC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C15H23F3N4O2/c1-9(19-14(24)21-6-4-5-12(21)7-23)13-10(2)20-22(11(13)3)8-15(16,17)18/h9,12,23H,4-8H2,1-3H3,(H,19,24)/t9?,12-/m0/s1
InChIKeyYVMHRSHGRJXMHD-ACGXKRRESA-N
XLogP2.29
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 72137685
1-[(1-Ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4,4,4-trifluoro-3-hydroxybutyl)urea
CID 72130578
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(2-hydroxycyclopentyl)acetamide
CID 75436778
1-[[1-(Hydroxymethyl)cyclopropyl]methyl]-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 75443301
1-(1-Hydroxy-4-methylpentan-2-yl)-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 75443302
N-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-hydroxypiperidine-1-carboxamide
CID 75450151
3-[1-[3,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-ethyl-1-methylurea
CID 75450152
N-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 75450154
N-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 75473256
3-[1-[3,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-(2-hydroxypropyl)-1-methylurea
CID 75499733
1-[[1-(2,2,2-Trifluoroethyl)pyrrolidin-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 78891471
1-[1-[3,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(2-hydroxy-2-methylpropyl)urea
CID 84597394

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 75473257) is (2S)-N-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide is Cc1nn(CC(F)(F)F)c(C)c1C(C)NC(=O)N1CCC[C@H]1CO.
What is the InChIKey of (2S)-N-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is YVMHRSHGRJXMHD-ACGXKRRESA-N. The full InChI is InChI=1S/C15H23F3N4O2/c1-9(19-14(24)21-6-4-5-12(21)7-23)13-10(2)20-22(11(13)3)8-15(16,17)18/h9,12,23H,4-8H2,1-3H3,(H,19,24)/t9?,12-/m0/s1.
What are the key properties of (2S)-N-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
(2S)-N-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 348.37 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 75473257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).