(3R,5S)-1-[2-(2-methylpyrazol-3-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol

C17H20F3N3O — CID 129481918

IUPAC(3R,5S)-1-[2-(2-methylpyrazol-3-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESCn1nccc1CCN1C[C@H](O)C[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H20F3N3O/c1-22-12(6-8-21-22)7-9-23-11-13(24)10-16(23)14-4-2-3-5-15(14)17(18,19)20/h2-6,8,13,16,24H,7,9-11H2,1H3/t13-,16+/m1/s1
InChIKeyXWXSLZSOCZUDCW-CJNGLKHVSA-N
MW339.36 g/mol
LogP2.79
Rot. Bonds4

About (3R,5S)-1-[2-(2-methylpyrazol-3-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol

(3R,5S)-1-[2-(2-methylpyrazol-3-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol (PubChem CID 129481918) has the molecular formula C17H20F3N3O and a molecular weight of 339.36 g/mol. Its IUPAC name is (3R,5S)-1-[2-(2-methylpyrazol-3-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-1-[2-(2-methylpyrazol-3-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
PubChem CID129481918
Molecular FormulaC17H20F3N3O
Molecular Weight339.36 g/mol
Exact Mass339.16
IUPAC Name(3R,5S)-1-[2-(2-methylpyrazol-3-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESCn1nccc1CCN1C[C@H](O)C[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H20F3N3O/c1-22-12(6-8-21-22)7-9-23-11-13(24)10-16(23)14-4-2-3-5-15(14)17(18,19)20/h2-6,8,13,16,24H,7,9-11H2,1H3/t13-,16+/m1/s1
InChIKeyXWXSLZSOCZUDCW-CJNGLKHVSA-N
XLogP2.79
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[2-(2-methylpyrazol-3-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-1-[2-(2-methylpyrazol-3-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol (CID 129481918) is (3R,5S)-1-[2-(2-methylpyrazol-3-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-1-[2-(2-methylpyrazol-3-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-1-[2-(2-methylpyrazol-3-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol is Cn1nccc1CCN1C[C@H](O)C[C@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of (3R,5S)-1-[2-(2-methylpyrazol-3-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The InChIKey is XWXSLZSOCZUDCW-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H20F3N3O/c1-22-12(6-8-21-22)7-9-23-11-13(24)10-16(23)14-4-2-3-5-15(14)17(18,19)20/h2-6,8,13,16,24H,7,9-11H2,1H3/t13-,16+/m1/s1.
What are the key properties of (3R,5S)-1-[2-(2-methylpyrazol-3-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
(3R,5S)-1-[2-(2-methylpyrazol-3-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol has a molecular weight of 339.36 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[2-(2-methylpyrazol-3-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 129481918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).