4-[(3S,4S)-4-methoxy-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrrolidin-3-yl]-2H-triazole

C13H17F3N6O — CID 146138906

IUPAC4-[(3S,4S)-4-methoxy-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrrolidin-3-yl]-2H-triazole
SMILESCO[C@@H]1CN(Cc2cc(C(F)(F)F)nn2C)C[C@H]1c1cn[nH]n1
InChIInChI=1S/C13H17F3N6O/c1-21-8(3-12(19-21)13(14,15)16)5-22-6-9(11(7-22)23-2)10-4-17-20-18-10/h3-4,9,11H,5-7H2,1-2H3,(H,17,18,20)/t9-,11+/m0/s1
InChIKeySZFJMXFKYFUNEN-GXSJLCMTSA-N
MW330.31 g/mol
LogP1.17
Rot. Bonds4

About 4-[(3S,4S)-4-methoxy-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrrolidin-3-yl]-2H-triazole

4-[(3S,4S)-4-methoxy-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrrolidin-3-yl]-2H-triazole (PubChem CID 146138906) has the molecular formula C13H17F3N6O and a molecular weight of 330.31 g/mol. Its IUPAC name is 4-[(3S,4S)-4-methoxy-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrrolidin-3-yl]-2H-triazole.

Molecular Properties

Compound Name4-[(3S,4S)-4-methoxy-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrrolidin-3-yl]-2H-triazole
PubChem CID146138906
Molecular FormulaC13H17F3N6O
Molecular Weight330.31 g/mol
Exact Mass330.14
IUPAC Name4-[(3S,4S)-4-methoxy-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrrolidin-3-yl]-2H-triazole
SMILESCO[C@@H]1CN(Cc2cc(C(F)(F)F)nn2C)C[C@H]1c1cn[nH]n1
InChIInChI=1S/C13H17F3N6O/c1-21-8(3-12(19-21)13(14,15)16)5-22-6-9(11(7-22)23-2)10-4-17-20-18-10/h3-4,9,11H,5-7H2,1-2H3,(H,17,18,20)/t9-,11+/m0/s1
InChIKeySZFJMXFKYFUNEN-GXSJLCMTSA-N
XLogP1.17
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-cyclopropyl-1-[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrrolidin-3-yl]triazole
CID 146139048
3,5-difluoro-4-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 167968870
4-[(3S,4S)-4-methoxypyrrolidin-3-yl]-2H-triazole
CID 122155906
2-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
CID 167853433
1H-indazol-3-yl-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 154746629
2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
CID 154743001
1-(1,5-dimethylpyrazol-4-yl)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]ethanamine
CID 19625585
1-(2,5-dimethylpyrazol-3-yl)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]methanamine
CID 122166754
3-bromo-5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazole
CID 131153700
5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrazin-2-one
CID 137183406
(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrolidine-3,4-diol
CID 79419332
5-ethyl-1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazole
CID 118464187

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-4-methoxy-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrrolidin-3-yl]-2H-triazole?
The IUPAC name of 4-[(3S,4S)-4-methoxy-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrrolidin-3-yl]-2H-triazole (CID 146138906) is 4-[(3S,4S)-4-methoxy-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrrolidin-3-yl]-2H-triazole.
What is the SMILES notation for 4-[(3S,4S)-4-methoxy-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrrolidin-3-yl]-2H-triazole?
The canonical SMILES for 4-[(3S,4S)-4-methoxy-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrrolidin-3-yl]-2H-triazole is CO[C@@H]1CN(Cc2cc(C(F)(F)F)nn2C)C[C@H]1c1cn[nH]n1.
What is the InChIKey of 4-[(3S,4S)-4-methoxy-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrrolidin-3-yl]-2H-triazole?
The InChIKey is SZFJMXFKYFUNEN-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H17F3N6O/c1-21-8(3-12(19-21)13(14,15)16)5-22-6-9(11(7-22)23-2)10-4-17-20-18-10/h3-4,9,11H,5-7H2,1-2H3,(H,17,18,20)/t9-,11+/m0/s1.
What are the key properties of 4-[(3S,4S)-4-methoxy-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrrolidin-3-yl]-2H-triazole?
4-[(3S,4S)-4-methoxy-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrrolidin-3-yl]-2H-triazole has a molecular weight of 330.31 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-4-methoxy-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrrolidin-3-yl]-2H-triazole is sourced from PubChem (CID 146138906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).