1-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone

C13H14N2O — CID 607923

IUPAC1-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
SMILESCC(=O)c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C13H14N2O/c1-9-13(11(3)16)10(2)15(14-9)12-7-5-4-6-8-12/h4-8H,1-3H3
InChIKeyBYBPRELHKWHPLX-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.69
Rot. Bonds2

About 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone

1-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone (PubChem CID 607923) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
PubChem CID607923
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name1-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
SMILESCC(=O)c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C13H14N2O/c1-9-13(11(3)16)10(2)15(14-9)12-7-5-4-6-8-12/h4-8H,1-3H3
InChIKeyBYBPRELHKWHPLX-UHFFFAOYSA-N
XLogP2.69
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone?
The IUPAC name of 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone (CID 607923) is 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone is CC(=O)c1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone?
The InChIKey is BYBPRELHKWHPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-9-13(11(3)16)10(2)15(14-9)12-7-5-4-6-8-12/h4-8H,1-3H3.
What are the key properties of 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone?
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone has a molecular weight of 214.27 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone is sourced from PubChem (CID 607923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).