2-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-5-one

C13H16N2O — CID 14986164

IUPAC2-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-5-one
SMILESCC(C)c1ccc(Cn2ccc(=O)[nH]2)cc1
InChIInChI=1S/C13H16N2O/c1-10(2)12-5-3-11(4-6-12)9-15-8-7-13(16)14-15/h3-8,10H,9H2,1-2H3,(H,14,16)
InChIKeyYGOOOYYJKUACGR-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.35
Rot. Bonds3

About 2-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-5-one

2-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-5-one (PubChem CID 14986164) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-5-one
PubChem CID14986164
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-5-one
SMILESCC(C)c1ccc(Cn2ccc(=O)[nH]2)cc1
InChIInChI=1S/C13H16N2O/c1-10(2)12-5-3-11(4-6-12)9-15-8-7-13(16)14-15/h3-8,10H,9H2,1-2H3,(H,14,16)
InChIKeyYGOOOYYJKUACGR-UHFFFAOYSA-N
XLogP2.35
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-5-one?
The IUPAC name of 2-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-5-one (CID 14986164) is 2-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-5-one.
What is the SMILES notation for 2-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-5-one?
The canonical SMILES for 2-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-5-one is CC(C)c1ccc(Cn2ccc(=O)[nH]2)cc1.
What is the InChIKey of 2-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-5-one?
The InChIKey is YGOOOYYJKUACGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-10(2)12-5-3-11(4-6-12)9-15-8-7-13(16)14-15/h3-8,10H,9H2,1-2H3,(H,14,16).
What are the key properties of 2-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-5-one?
2-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-5-one has a molecular weight of 216.28 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propan-2-ylphenyl)methyl]-1H-pyrazol-5-one is sourced from PubChem (CID 14986164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).