[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone

C14H17F3N6O — CID 120949557

IUPAC[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCc1nn(CC(F)(F)F)cc1C(=O)N1CCC[C@H]1Cn1ccnn1
InChIInChI=1S/C14H17F3N6O/c1-10-12(8-22(19-10)9-14(15,16)17)13(24)23-5-2-3-11(23)7-21-6-4-18-20-21/h4,6,8,11H,2-3,5,7,9H2,1H3/t11-/m0/s1
InChIKeyVSGAOIIIHVTDKO-NSHDSACASA-N
MW342.33 g/mol
LogP1.65
Rot. Bonds4

About [3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone

[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 120949557) has the molecular formula C14H17F3N6O and a molecular weight of 342.33 g/mol. Its IUPAC name is [3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID120949557
Molecular FormulaC14H17F3N6O
Molecular Weight342.33 g/mol
Exact Mass342.14
IUPAC Name[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCc1nn(CC(F)(F)F)cc1C(=O)N1CCC[C@H]1Cn1ccnn1
InChIInChI=1S/C14H17F3N6O/c1-10-12(8-22(19-10)9-14(15,16)17)13(24)23-5-2-3-11(23)7-21-6-4-18-20-21/h4,6,8,11H,2-3,5,7,9H2,1H3/t11-/m0/s1
InChIKeyVSGAOIIIHVTDKO-NSHDSACASA-N
XLogP1.65
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949588
(1-cyclopentyl-5-methylpyrazol-4-yl)-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949755
(3-chloro-4-pyridinyl)-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949710
(2-methoxypyrimidin-4-yl)-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 136586362
(5-cyclopropyl-1H-pyrazol-4-yl)-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949596
[(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 99856614
(5-methyl-2-pentan-3-ylpyrazol-3-yl)-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949713
(2,4-dimethoxyphenyl)-[(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]methanone
CID 97254793
(2,4-dimethoxyphenyl)-[(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]methanone
CID 97254792
(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949655
(5-chloro-2-pyridinyl)-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949586
[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanone
CID 128984433

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 120949557) is [3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone is Cc1nn(CC(F)(F)F)cc1C(=O)N1CCC[C@H]1Cn1ccnn1.
What is the InChIKey of [3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is VSGAOIIIHVTDKO-NSHDSACASA-N. The full InChI is InChI=1S/C14H17F3N6O/c1-10-12(8-22(19-10)9-14(15,16)17)13(24)23-5-2-3-11(23)7-21-6-4-18-20-21/h4,6,8,11H,2-3,5,7,9H2,1H3/t11-/m0/s1.
What are the key properties of [3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone?
[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 342.33 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 120949557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).