1-(3,5-dimethylpyrazol-1-yl)-2-(4-fluorophenyl)ethanone

C13H13FN2O — CID 798380

IUPAC1-(3,5-dimethylpyrazol-1-yl)-2-(4-fluorophenyl)ethanone
SMILESCc1cc(C)n(C(=O)Cc2ccc(F)cc2)n1
InChIInChI=1S/C13H13FN2O/c1-9-7-10(2)16(15-9)13(17)8-11-3-5-12(14)6-4-11/h3-7H,8H2,1-2H3
InChIKeyHNRRVSIOIOJNJR-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.52
Rot. Bonds2

About 1-(3,5-dimethylpyrazol-1-yl)-2-(4-fluorophenyl)ethanone

1-(3,5-dimethylpyrazol-1-yl)-2-(4-fluorophenyl)ethanone (PubChem CID 798380) has the molecular formula C13H13FN2O and a molecular weight of 232.26 g/mol. Its IUPAC name is 1-(3,5-dimethylpyrazol-1-yl)-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-(3,5-dimethylpyrazol-1-yl)-2-(4-fluorophenyl)ethanone
PubChem CID798380
Molecular FormulaC13H13FN2O
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name1-(3,5-dimethylpyrazol-1-yl)-2-(4-fluorophenyl)ethanone
SMILESCc1cc(C)n(C(=O)Cc2ccc(F)cc2)n1
InChIInChI=1S/C13H13FN2O/c1-9-7-10(2)16(15-9)13(17)8-11-3-5-12(14)6-4-11/h3-7H,8H2,1-2H3
InChIKeyHNRRVSIOIOJNJR-UHFFFAOYSA-N
XLogP2.52
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpyrazol-1-yl)-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-(3,5-dimethylpyrazol-1-yl)-2-(4-fluorophenyl)ethanone (CID 798380) is 1-(3,5-dimethylpyrazol-1-yl)-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-(3,5-dimethylpyrazol-1-yl)-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-(3,5-dimethylpyrazol-1-yl)-2-(4-fluorophenyl)ethanone is Cc1cc(C)n(C(=O)Cc2ccc(F)cc2)n1.
What is the InChIKey of 1-(3,5-dimethylpyrazol-1-yl)-2-(4-fluorophenyl)ethanone?
The InChIKey is HNRRVSIOIOJNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O/c1-9-7-10(2)16(15-9)13(17)8-11-3-5-12(14)6-4-11/h3-7H,8H2,1-2H3.
What are the key properties of 1-(3,5-dimethylpyrazol-1-yl)-2-(4-fluorophenyl)ethanone?
1-(3,5-dimethylpyrazol-1-yl)-2-(4-fluorophenyl)ethanone has a molecular weight of 232.26 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpyrazol-1-yl)-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 798380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).