1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-fluorophenyl]ethanone

C13H13FN2O — CID 121497770

IUPAC1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(F)cc1-c1c(C)n[nH]c1C
InChIInChI=1S/C13H13FN2O/c1-7-13(8(2)16-15-7)12-6-10(14)4-5-11(12)9(3)17/h4-6H,1-3H3,(H,15,16)
InChIKeyXPLXNZDOYAULEI-UHFFFAOYSA-N
MW232.26 g/mol
LogP3.04
Rot. Bonds2

About 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-fluorophenyl]ethanone

1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-fluorophenyl]ethanone (PubChem CID 121497770) has the molecular formula C13H13FN2O and a molecular weight of 232.26 g/mol. Its IUPAC name is 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-fluorophenyl]ethanone
PubChem CID121497770
Molecular FormulaC13H13FN2O
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(F)cc1-c1c(C)n[nH]c1C
InChIInChI=1S/C13H13FN2O/c1-7-13(8(2)16-15-7)12-6-10(14)4-5-11(12)9(3)17/h4-6H,1-3H3,(H,15,16)
InChIKeyXPLXNZDOYAULEI-UHFFFAOYSA-N
XLogP3.04
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-fluorophenyl]ethanone?
The IUPAC name of 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-fluorophenyl]ethanone (CID 121497770) is 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-fluorophenyl]ethanone.
What is the SMILES notation for 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-fluorophenyl]ethanone?
The canonical SMILES for 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-fluorophenyl]ethanone is CC(=O)c1ccc(F)cc1-c1c(C)n[nH]c1C.
What is the InChIKey of 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-fluorophenyl]ethanone?
The InChIKey is XPLXNZDOYAULEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O/c1-7-13(8(2)16-15-7)12-6-10(14)4-5-11(12)9(3)17/h4-6H,1-3H3,(H,15,16).
What are the key properties of 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-fluorophenyl]ethanone?
1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-fluorophenyl]ethanone has a molecular weight of 232.26 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-fluorophenyl]ethanone is sourced from PubChem (CID 121497770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).