5-(2,5-dimethylphenyl)-2,4-dimethyl-1H-pyrazol-3-one

C13H16N2O — CID 98079127

IUPAC5-(2,5-dimethylphenyl)-2,4-dimethyl-1H-pyrazol-3-one
SMILESCc1ccc(C)c(-c2[nH]n(C)c(=O)c2C)c1
InChIInChI=1S/C13H16N2O/c1-8-5-6-9(2)11(7-8)12-10(3)13(16)15(4)14-12/h5-7,14H,1-4H3
InChIKeyOUNLXBVLJBHSCY-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.31
Rot. Bonds1

About 5-(2,5-dimethylphenyl)-2,4-dimethyl-1H-pyrazol-3-one

5-(2,5-dimethylphenyl)-2,4-dimethyl-1H-pyrazol-3-one (PubChem CID 98079127) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 5-(2,5-dimethylphenyl)-2,4-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(2,5-dimethylphenyl)-2,4-dimethyl-1H-pyrazol-3-one
PubChem CID98079127
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name5-(2,5-dimethylphenyl)-2,4-dimethyl-1H-pyrazol-3-one
SMILESCc1ccc(C)c(-c2[nH]n(C)c(=O)c2C)c1
InChIInChI=1S/C13H16N2O/c1-8-5-6-9(2)11(7-8)12-10(3)13(16)15(4)14-12/h5-7,14H,1-4H3
InChIKeyOUNLXBVLJBHSCY-UHFFFAOYSA-N
XLogP2.31
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenyl)-2,4-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 5-(2,5-dimethylphenyl)-2,4-dimethyl-1H-pyrazol-3-one (CID 98079127) is 5-(2,5-dimethylphenyl)-2,4-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-(2,5-dimethylphenyl)-2,4-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 5-(2,5-dimethylphenyl)-2,4-dimethyl-1H-pyrazol-3-one is Cc1ccc(C)c(-c2[nH]n(C)c(=O)c2C)c1.
What is the InChIKey of 5-(2,5-dimethylphenyl)-2,4-dimethyl-1H-pyrazol-3-one?
The InChIKey is OUNLXBVLJBHSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-8-5-6-9(2)11(7-8)12-10(3)13(16)15(4)14-12/h5-7,14H,1-4H3.
What are the key properties of 5-(2,5-dimethylphenyl)-2,4-dimethyl-1H-pyrazol-3-one?
5-(2,5-dimethylphenyl)-2,4-dimethyl-1H-pyrazol-3-one has a molecular weight of 216.28 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylphenyl)-2,4-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 98079127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).