1-[4-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]ethanone

C13H11F3N2O — CID 134966201

IUPAC1-[4-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]ethanone
SMILESCC(=O)c1n[nH]c(C(F)(F)F)c1Cc1ccccc1
InChIInChI=1S/C13H11F3N2O/c1-8(19)11-10(7-9-5-3-2-4-6-9)12(18-17-11)13(14,15)16/h2-6H,7H2,1H3,(H,17,18)
InChIKeyTZUDOQWCBABCMO-UHFFFAOYSA-N
MW268.24 g/mol
LogP3.22
Rot. Bonds3

About 1-[4-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]ethanone

1-[4-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]ethanone (PubChem CID 134966201) has the molecular formula C13H11F3N2O and a molecular weight of 268.24 g/mol. Its IUPAC name is 1-[4-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]ethanone
PubChem CID134966201
Molecular FormulaC13H11F3N2O
Molecular Weight268.24 g/mol
Exact Mass268.08
IUPAC Name1-[4-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]ethanone
SMILESCC(=O)c1n[nH]c(C(F)(F)F)c1Cc1ccccc1
InChIInChI=1S/C13H11F3N2O/c1-8(19)11-10(7-9-5-3-2-4-6-9)12(18-17-11)13(14,15)16/h2-6H,7H2,1H3,(H,17,18)
InChIKeyTZUDOQWCBABCMO-UHFFFAOYSA-N
XLogP3.22
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]ethanone?
The IUPAC name of 1-[4-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]ethanone (CID 134966201) is 1-[4-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[4-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[4-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]ethanone is CC(=O)c1n[nH]c(C(F)(F)F)c1Cc1ccccc1.
What is the InChIKey of 1-[4-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]ethanone?
The InChIKey is TZUDOQWCBABCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O/c1-8(19)11-10(7-9-5-3-2-4-6-9)12(18-17-11)13(14,15)16/h2-6H,7H2,1H3,(H,17,18).
What are the key properties of 1-[4-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]ethanone?
1-[4-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]ethanone has a molecular weight of 268.24 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]ethanone is sourced from PubChem (CID 134966201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).