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

C6H4ClF3N2O — CID 69405212

IUPAC1-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(Cl)n[nH]c1C(F)(F)F
InChIInChI=1S/C6H4ClF3N2O/c1-2(13)3-4(6(8,9)10)11-12-5(3)7/h1H3,(H,11,12)
InChIKeyOVMPIYJZQPDBGE-UHFFFAOYSA-N
MW212.56 g/mol
LogP2.28
Rot. Bonds1

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

1-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone (PubChem CID 69405212) has the molecular formula C6H4ClF3N2O and a molecular weight of 212.56 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone
PubChem CID69405212
Molecular FormulaC6H4ClF3N2O
Molecular Weight212.56 g/mol
Exact Mass212.00
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(Cl)n[nH]c1C(F)(F)F
InChIInChI=1S/C6H4ClF3N2O/c1-2(13)3-4(6(8,9)10)11-12-5(3)7/h1H3,(H,11,12)
InChIKeyOVMPIYJZQPDBGE-UHFFFAOYSA-N
XLogP2.28
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.56
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone (CID 69405212) is 1-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone is CC(=O)c1c(Cl)n[nH]c1C(F)(F)F.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone?
The InChIKey is OVMPIYJZQPDBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClF3N2O/c1-2(13)3-4(6(8,9)10)11-12-5(3)7/h1H3,(H,11,12).
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone?
1-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone has a molecular weight of 212.56 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone is sourced from PubChem (CID 69405212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).