5-methyl-2-phenyl-1H-pyrazol-3-one

C20H20N4O2 — CID 67784781

IUPAC5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(-c2ccccc2)[nH]1.Cc1cc(=O)n(-c2ccccc2)[nH]1
InChIInChI=1S/2C10H10N2O/c2*1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2*2-7,11H,1H3
InChIKeyOTAWLCVBTHLMLA-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.95
Rot. Bonds2

About 5-methyl-2-phenyl-1H-pyrazol-3-one

5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 67784781) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID67784781
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(-c2ccccc2)[nH]1.Cc1cc(=O)n(-c2ccccc2)[nH]1
InChIInChI=1S/2C10H10N2O/c2*1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2*2-7,11H,1H3
InChIKeyOTAWLCVBTHLMLA-UHFFFAOYSA-N
XLogP2.95
TPSA75.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-phenyl-1H-pyrazol-3-one (CID 67784781) is 5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1cc(=O)n(-c2ccccc2)[nH]1.Cc1cc(=O)n(-c2ccccc2)[nH]1.
What is the InChIKey of 5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is OTAWLCVBTHLMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H10N2O/c2*1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2*2-7,11H,1H3.
What are the key properties of 5-methyl-2-phenyl-1H-pyrazol-3-one?
5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 348.41 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 67784781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).