(1,3-dimethylpyrazol-4-yl)-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

C17H18F3N3O2 — CID 99600988

IUPAC(1,3-dimethylpyrazol-4-yl)-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESCc1nn(C)cc1C(=O)N1C[C@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3N3O2/c1-10-14(9-22(2)21-10)16(25)23-8-13(24)7-15(23)11-4-3-5-12(6-11)17(18,19)20/h3-6,9,13,15,24H,7-8H2,1-2H3/t13-,15-/m1/s1
InChIKeyPFVKLZYAGIXQBO-UKRRQHHQSA-N
MW353.34 g/mol
LogP2.70
Rot. Bonds2

About (1,3-dimethylpyrazol-4-yl)-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

(1,3-dimethylpyrazol-4-yl)-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 99600988) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is (1,3-dimethylpyrazol-4-yl)-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1,3-dimethylpyrazol-4-yl)-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
PubChem CID99600988
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name(1,3-dimethylpyrazol-4-yl)-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESCc1nn(C)cc1C(=O)N1C[C@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3N3O2/c1-10-14(9-22(2)21-10)16(25)23-8-13(24)7-15(23)11-4-3-5-12(6-11)17(18,19)20/h3-6,9,13,15,24H,7-8H2,1-2H3/t13-,15-/m1/s1
InChIKeyPFVKLZYAGIXQBO-UKRRQHHQSA-N
XLogP2.70
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylpyrazol-4-yl)-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (1,3-dimethylpyrazol-4-yl)-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (CID 99600988) is (1,3-dimethylpyrazol-4-yl)-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1,3-dimethylpyrazol-4-yl)-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (1,3-dimethylpyrazol-4-yl)-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is Cc1nn(C)cc1C(=O)N1C[C@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (1,3-dimethylpyrazol-4-yl)-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is PFVKLZYAGIXQBO-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-10-14(9-22(2)21-10)16(25)23-8-13(24)7-15(23)11-4-3-5-12(6-11)17(18,19)20/h3-6,9,13,15,24H,7-8H2,1-2H3/t13-,15-/m1/s1.
What are the key properties of (1,3-dimethylpyrazol-4-yl)-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
(1,3-dimethylpyrazol-4-yl)-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 353.34 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylpyrazol-4-yl)-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 99600988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).