2-(2,4-dimethylphenyl)-5-(oxolan-3-yl)-4H-pyrazol-3-one

C15H18N2O2 — CID 154768756

IUPAC2-(2,4-dimethylphenyl)-5-(oxolan-3-yl)-4H-pyrazol-3-one
SMILESCc1ccc(N2N=C(C3CCOC3)CC2=O)c(C)c1
InChIInChI=1S/C15H18N2O2/c1-10-3-4-14(11(2)7-10)17-15(18)8-13(16-17)12-5-6-19-9-12/h3-4,7,12H,5-6,8-9H2,1-2H3
InChIKeyBFMCXCDGTOURMP-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.43
Rot. Bonds2

About 2-(2,4-dimethylphenyl)-5-(oxolan-3-yl)-4H-pyrazol-3-one

2-(2,4-dimethylphenyl)-5-(oxolan-3-yl)-4H-pyrazol-3-one (PubChem CID 154768756) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-5-(oxolan-3-yl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-5-(oxolan-3-yl)-4H-pyrazol-3-one
PubChem CID154768756
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-(2,4-dimethylphenyl)-5-(oxolan-3-yl)-4H-pyrazol-3-one
SMILESCc1ccc(N2N=C(C3CCOC3)CC2=O)c(C)c1
InChIInChI=1S/C15H18N2O2/c1-10-3-4-14(11(2)7-10)17-15(18)8-13(16-17)12-5-6-19-9-12/h3-4,7,12H,5-6,8-9H2,1-2H3
InChIKeyBFMCXCDGTOURMP-UHFFFAOYSA-N
XLogP2.43
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-5-(oxolan-3-yl)-4H-pyrazol-3-one?
The IUPAC name of 2-(2,4-dimethylphenyl)-5-(oxolan-3-yl)-4H-pyrazol-3-one (CID 154768756) is 2-(2,4-dimethylphenyl)-5-(oxolan-3-yl)-4H-pyrazol-3-one.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-5-(oxolan-3-yl)-4H-pyrazol-3-one?
The canonical SMILES for 2-(2,4-dimethylphenyl)-5-(oxolan-3-yl)-4H-pyrazol-3-one is Cc1ccc(N2N=C(C3CCOC3)CC2=O)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-5-(oxolan-3-yl)-4H-pyrazol-3-one?
The InChIKey is BFMCXCDGTOURMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-10-3-4-14(11(2)7-10)17-15(18)8-13(16-17)12-5-6-19-9-12/h3-4,7,12H,5-6,8-9H2,1-2H3.
What are the key properties of 2-(2,4-dimethylphenyl)-5-(oxolan-3-yl)-4H-pyrazol-3-one?
2-(2,4-dimethylphenyl)-5-(oxolan-3-yl)-4H-pyrazol-3-one has a molecular weight of 258.32 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-5-(oxolan-3-yl)-4H-pyrazol-3-one is sourced from PubChem (CID 154768756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).