2-benzyl-4-methyl-1H-pyrazol-5-one

C11H12N2O — CID 3704386

IUPAC2-benzyl-4-methyl-1H-pyrazol-5-one
SMILESCc1cn(Cc2ccccc2)[nH]c1=O
InChIInChI=1S/C11H12N2O/c1-9-7-13(12-11(9)14)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,12,14)
InChIKeyFLTDBSDFIDXAFO-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.53
Rot. Bonds2

About 2-benzyl-4-methyl-1H-pyrazol-5-one

2-benzyl-4-methyl-1H-pyrazol-5-one (PubChem CID 3704386) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 2-benzyl-4-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-benzyl-4-methyl-1H-pyrazol-5-one
PubChem CID3704386
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name2-benzyl-4-methyl-1H-pyrazol-5-one
SMILESCc1cn(Cc2ccccc2)[nH]c1=O
InChIInChI=1S/C11H12N2O/c1-9-7-13(12-11(9)14)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,12,14)
InChIKeyFLTDBSDFIDXAFO-UHFFFAOYSA-N
XLogP1.53
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-methyl-1H-pyrazol-5-one?
The IUPAC name of 2-benzyl-4-methyl-1H-pyrazol-5-one (CID 3704386) is 2-benzyl-4-methyl-1H-pyrazol-5-one.
What is the SMILES notation for 2-benzyl-4-methyl-1H-pyrazol-5-one?
The canonical SMILES for 2-benzyl-4-methyl-1H-pyrazol-5-one is Cc1cn(Cc2ccccc2)[nH]c1=O.
What is the InChIKey of 2-benzyl-4-methyl-1H-pyrazol-5-one?
The InChIKey is FLTDBSDFIDXAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-9-7-13(12-11(9)14)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,12,14).
What are the key properties of 2-benzyl-4-methyl-1H-pyrazol-5-one?
2-benzyl-4-methyl-1H-pyrazol-5-one has a molecular weight of 188.23 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 3704386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).