(2S)-2-hydroxy-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone

C13H13F3N2O3 — CID 1093085

IUPAC(2S)-2-hydroxy-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
SMILESCC1=NN(C(=O)[C@@H](O)c2ccccc2)[C@](O)(C(F)(F)F)C1
InChIInChI=1S/C13H13F3N2O3/c1-8-7-12(21,13(14,15)16)18(17-8)11(20)10(19)9-5-3-2-4-6-9/h2-6,10,19,21H,7H2,1H3/t10-,12+/m0/s1
InChIKeyWWXYWENATOPTMB-CMPLNLGQSA-N
MW302.25 g/mol
LogP1.58
Rot. Bonds2

About (2S)-2-hydroxy-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone

(2S)-2-hydroxy-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone (PubChem CID 1093085) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is (2S)-2-hydroxy-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2S)-2-hydroxy-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
PubChem CID1093085
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name(2S)-2-hydroxy-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
SMILESCC1=NN(C(=O)[C@@H](O)c2ccccc2)[C@](O)(C(F)(F)F)C1
InChIInChI=1S/C13H13F3N2O3/c1-8-7-12(21,13(14,15)16)18(17-8)11(20)10(19)9-5-3-2-4-6-9/h2-6,10,19,21H,7H2,1H3/t10-,12+/m0/s1
InChIKeyWWXYWENATOPTMB-CMPLNLGQSA-N
XLogP1.58
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone?
The IUPAC name of (2S)-2-hydroxy-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone (CID 1093085) is (2S)-2-hydroxy-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone.
What is the SMILES notation for (2S)-2-hydroxy-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone?
The canonical SMILES for (2S)-2-hydroxy-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone is CC1=NN(C(=O)[C@@H](O)c2ccccc2)[C@](O)(C(F)(F)F)C1.
What is the InChIKey of (2S)-2-hydroxy-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone?
The InChIKey is WWXYWENATOPTMB-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-8-7-12(21,13(14,15)16)18(17-8)11(20)10(19)9-5-3-2-4-6-9/h2-6,10,19,21H,7H2,1H3/t10-,12+/m0/s1.
What are the key properties of (2S)-2-hydroxy-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone?
(2S)-2-hydroxy-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone has a molecular weight of 302.25 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone is sourced from PubChem (CID 1093085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).