(2S)-2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[(2R)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]propan-1-one

C18H28F3N3O2 — CID 124730640

IUPAC(2S)-2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[(2R)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]propan-1-one
SMILESCCC[C@]1(CO)CCCN1C(=O)[C@@H](C)c1c(C)nn(CC(F)(F)F)c1C
InChIInChI=1S/C18H28F3N3O2/c1-5-7-17(11-25)8-6-9-23(17)16(26)12(2)15-13(3)22-24(14(15)4)10-18(19,20)21/h12,25H,5-11H2,1-4H3/t12-,17+/m0/s1
InChIKeyHUIPUVHRIZKSMO-YVEFUNNKSA-N
MW375.44 g/mol
LogP3.32
Rot. Bonds6

About (2S)-2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[(2R)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]propan-1-one

(2S)-2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[(2R)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]propan-1-one (PubChem CID 124730640) has the molecular formula C18H28F3N3O2 and a molecular weight of 375.44 g/mol. Its IUPAC name is (2S)-2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[(2R)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[(2R)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]propan-1-one
PubChem CID124730640
Molecular FormulaC18H28F3N3O2
Molecular Weight375.44 g/mol
Exact Mass375.21
IUPAC Name(2S)-2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[(2R)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]propan-1-one
SMILESCCC[C@]1(CO)CCCN1C(=O)[C@@H](C)c1c(C)nn(CC(F)(F)F)c1C
InChIInChI=1S/C18H28F3N3O2/c1-5-7-17(11-25)8-6-9-23(17)16(26)12(2)15-13(3)22-24(14(15)4)10-18(19,20)21/h12,25H,5-11H2,1-4H3/t12-,17+/m0/s1
InChIKeyHUIPUVHRIZKSMO-YVEFUNNKSA-N
XLogP3.32
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[(2R)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[(2R)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[(2R)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]propan-1-one (CID 124730640) is (2S)-2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[(2R)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[(2R)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[(2R)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]propan-1-one is CCC[C@]1(CO)CCCN1C(=O)[C@@H](C)c1c(C)nn(CC(F)(F)F)c1C.
What is the InChIKey of (2S)-2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[(2R)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]propan-1-one?
The InChIKey is HUIPUVHRIZKSMO-YVEFUNNKSA-N. The full InChI is InChI=1S/C18H28F3N3O2/c1-5-7-17(11-25)8-6-9-23(17)16(26)12(2)15-13(3)22-24(14(15)4)10-18(19,20)21/h12,25H,5-11H2,1-4H3/t12-,17+/m0/s1.
What are the key properties of (2S)-2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[(2R)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]propan-1-one?
(2S)-2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[(2R)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]propan-1-one has a molecular weight of 375.44 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[(2R)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 124730640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).