ethane;2-methyl-4-phenyl-1H-pyrazol-5-one

C12H16N2O — CID 168921282

IUPACethane;2-methyl-4-phenyl-1H-pyrazol-5-one
SMILESCC.Cn1cc(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C10H10N2O.C2H6/c1-12-7-9(10(13)11-12)8-5-3-2-4-6-8;1-2/h2-7H,1H3,(H,11,13);1-2H3
InChIKeyPQZZOYDKOPADLV-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.41
Rot. Bonds1

About ethane;2-methyl-4-phenyl-1H-pyrazol-5-one

ethane;2-methyl-4-phenyl-1H-pyrazol-5-one (PubChem CID 168921282) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is ethane;2-methyl-4-phenyl-1H-pyrazol-5-one.

Molecular Properties

Compound Nameethane;2-methyl-4-phenyl-1H-pyrazol-5-one
PubChem CID168921282
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Nameethane;2-methyl-4-phenyl-1H-pyrazol-5-one
SMILESCC.Cn1cc(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C10H10N2O.C2H6/c1-12-7-9(10(13)11-12)8-5-3-2-4-6-8;1-2/h2-7H,1H3,(H,11,13);1-2H3
InChIKeyPQZZOYDKOPADLV-UHFFFAOYSA-N
XLogP2.41
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-4-phenyl-1H-pyrazol-5-one?
The IUPAC name of ethane;2-methyl-4-phenyl-1H-pyrazol-5-one (CID 168921282) is ethane;2-methyl-4-phenyl-1H-pyrazol-5-one.
What is the SMILES notation for ethane;2-methyl-4-phenyl-1H-pyrazol-5-one?
The canonical SMILES for ethane;2-methyl-4-phenyl-1H-pyrazol-5-one is CC.Cn1cc(-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of ethane;2-methyl-4-phenyl-1H-pyrazol-5-one?
The InChIKey is PQZZOYDKOPADLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O.C2H6/c1-12-7-9(10(13)11-12)8-5-3-2-4-6-8;1-2/h2-7H,1H3,(H,11,13);1-2H3.
What are the key properties of ethane;2-methyl-4-phenyl-1H-pyrazol-5-one?
ethane;2-methyl-4-phenyl-1H-pyrazol-5-one has a molecular weight of 204.27 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-4-phenyl-1H-pyrazol-5-one is sourced from PubChem (CID 168921282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).