1-[(3S)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-(1-methylpyrrol-2-yl)ethanone

C11H12F3N3O2 — CID 2426108

IUPAC1-[(3S)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-(1-methylpyrrol-2-yl)ethanone
SMILESCn1cccc1CC(=O)N1NC=C[C@]1(O)C(F)(F)F
InChIInChI=1S/C11H12F3N3O2/c1-16-6-2-3-8(16)7-9(18)17-10(19,4-5-15-17)11(12,13)14/h2-6,15,19H,7H2,1H3/t10-/m0/s1
InChIKeyWHUXGWYAOCRTBG-JTQLQIEISA-N
MW275.23 g/mol
LogP0.68
Rot. Bonds2

About 1-[(3S)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-(1-methylpyrrol-2-yl)ethanone

1-[(3S)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-(1-methylpyrrol-2-yl)ethanone (PubChem CID 2426108) has the molecular formula C11H12F3N3O2 and a molecular weight of 275.23 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-(1-methylpyrrol-2-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-(1-methylpyrrol-2-yl)ethanone
PubChem CID2426108
Molecular FormulaC11H12F3N3O2
Molecular Weight275.23 g/mol
Exact Mass275.09
IUPAC Name1-[(3S)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-(1-methylpyrrol-2-yl)ethanone
SMILESCn1cccc1CC(=O)N1NC=C[C@]1(O)C(F)(F)F
InChIInChI=1S/C11H12F3N3O2/c1-16-6-2-3-8(16)7-9(18)17-10(19,4-5-15-17)11(12,13)14/h2-6,15,19H,7H2,1H3/t10-/m0/s1
InChIKeyWHUXGWYAOCRTBG-JTQLQIEISA-N
XLogP0.68
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-(1-methylpyrrol-2-yl)ethanone?
The IUPAC name of 1-[(3S)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-(1-methylpyrrol-2-yl)ethanone (CID 2426108) is 1-[(3S)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-(1-methylpyrrol-2-yl)ethanone.
What is the SMILES notation for 1-[(3S)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-(1-methylpyrrol-2-yl)ethanone?
The canonical SMILES for 1-[(3S)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-(1-methylpyrrol-2-yl)ethanone is Cn1cccc1CC(=O)N1NC=C[C@]1(O)C(F)(F)F.
What is the InChIKey of 1-[(3S)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-(1-methylpyrrol-2-yl)ethanone?
The InChIKey is WHUXGWYAOCRTBG-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12F3N3O2/c1-16-6-2-3-8(16)7-9(18)17-10(19,4-5-15-17)11(12,13)14/h2-6,15,19H,7H2,1H3/t10-/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-(1-methylpyrrol-2-yl)ethanone?
1-[(3S)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-(1-methylpyrrol-2-yl)ethanone has a molecular weight of 275.23 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-(1-methylpyrrol-2-yl)ethanone is sourced from PubChem (CID 2426108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).