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

C15H23F3N4O2 — CID 97342036

IUPAC(2S)-N-[(1S)-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)c1[C@H](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-CABZTGNLSA-N
MW348.37 g/mol
LogP2.29
Rot. Bonds4

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

(2S)-N-[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 97342036) has the molecular formula C15H23F3N4O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID97342036
Molecular FormulaC15H23F3N4O2
Molecular Weight348.37 g/mol
Exact Mass348.18
IUPAC Name(2S)-N-[(1S)-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)c1[C@H](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-CABZTGNLSA-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

1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-[(2R)-4-hydroxybutan-2-yl]urea
CID 110013161
(2S)-2-(hydroxymethyl)-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]pyrrolidine-1-carboxamide
CID 111508000
(2R)-2-(hydroxymethyl)-N-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]pyrrolidine-1-carboxamide
CID 95967699
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[2-(hydroxymethyl)cyclopentyl]propanamide
CID 75517638
(2S)-2-(hydroxymethyl)-N-[1-(1-methylpyrazol-4-yl)ethyl]pyrrolidine-1-carboxamide
CID 111507028
2-(hydroxymethyl)-N-(3-methylbutan-2-yl)pyrrolidine-1-carboxamide
CID 111427710
2-(hydroxymethyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-1-carboxamide
CID 111428219
N-[1-(2,4-difluorophenyl)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111427674
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(2-hydroxycyclohexyl)propanamide
CID 110000358
cis-(1S,3R)-3-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclopentane-1-carboxylic acid
CID 120675023
(2S,3R)-3-hydroxy-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 104965962
(2R)-2-(hydroxymethyl)-N-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]pyrrolidine-1-carboxamide
CID 97306489

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 97342036) is (2S)-N-[(1S)-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-[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-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)c1[C@H](C)NC(=O)N1CCC[C@H]1CO.
What is the InChIKey of (2S)-N-[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is YVMHRSHGRJXMHD-CABZTGNLSA-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-[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
(2S)-N-[(1S)-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-[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 97342036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).