1-benzyl-2,5-dimethylpyrazol-3-one

C12H14N2O — CID 68678187

IUPAC1-benzyl-2,5-dimethylpyrazol-3-one
SMILESCc1cc(=O)n(C)n1Cc1ccccc1
InChIInChI=1S/C12H14N2O/c1-10-8-12(15)13(2)14(10)9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeyATTVZEUTYGURQY-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.54
Rot. Bonds2

About 1-benzyl-2,5-dimethylpyrazol-3-one

1-benzyl-2,5-dimethylpyrazol-3-one (PubChem CID 68678187) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 1-benzyl-2,5-dimethylpyrazol-3-one.

Molecular Properties

Compound Name1-benzyl-2,5-dimethylpyrazol-3-one
PubChem CID68678187
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name1-benzyl-2,5-dimethylpyrazol-3-one
SMILESCc1cc(=O)n(C)n1Cc1ccccc1
InChIInChI=1S/C12H14N2O/c1-10-8-12(15)13(2)14(10)9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeyATTVZEUTYGURQY-UHFFFAOYSA-N
XLogP1.54
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,5-dimethylpyrazol-3-one?
The IUPAC name of 1-benzyl-2,5-dimethylpyrazol-3-one (CID 68678187) is 1-benzyl-2,5-dimethylpyrazol-3-one.
What is the SMILES notation for 1-benzyl-2,5-dimethylpyrazol-3-one?
The canonical SMILES for 1-benzyl-2,5-dimethylpyrazol-3-one is Cc1cc(=O)n(C)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2,5-dimethylpyrazol-3-one?
The InChIKey is ATTVZEUTYGURQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-10-8-12(15)13(2)14(10)9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3.
What are the key properties of 1-benzyl-2,5-dimethylpyrazol-3-one?
1-benzyl-2,5-dimethylpyrazol-3-one has a molecular weight of 202.26 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,5-dimethylpyrazol-3-one is sourced from PubChem (CID 68678187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).