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

C11H13F3N4O2 — CID 1231852

IUPAC1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
SMILESCC1=NN(C(=O)Cn2ccc(C)n2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C11H13F3N4O2/c1-7-3-4-17(15-7)6-9(19)18-10(20,11(12,13)14)5-8(2)16-18/h3-4,20H,5-6H2,1-2H3/t10-/m0/s1
InChIKeyJNFLBNRRHFSPBR-JTQLQIEISA-N
MW290.25 g/mol
LogP1.05
Rot. Bonds2

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

1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone (PubChem CID 1231852) has the molecular formula C11H13F3N4O2 and a molecular weight of 290.25 g/mol. Its IUPAC name is 1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
PubChem CID1231852
Molecular FormulaC11H13F3N4O2
Molecular Weight290.25 g/mol
Exact Mass290.10
IUPAC Name1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
SMILESCC1=NN(C(=O)Cn2ccc(C)n2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C11H13F3N4O2/c1-7-3-4-17(15-7)6-9(19)18-10(20,11(12,13)14)5-8(2)16-18/h3-4,20H,5-6H2,1-2H3/t10-/m0/s1
InChIKeyJNFLBNRRHFSPBR-JTQLQIEISA-N
XLogP1.05
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone (CID 1231852) is 1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone is CC1=NN(C(=O)Cn2ccc(C)n2)[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of 1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The InChIKey is JNFLBNRRHFSPBR-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13F3N4O2/c1-7-3-4-17(15-7)6-9(19)18-10(20,11(12,13)14)5-8(2)16-18/h3-4,20H,5-6H2,1-2H3/t10-/m0/s1.
What are the key properties of 1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone has a molecular weight of 290.25 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 1231852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).