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

C13H14N2O2 — CID 13019208

IUPAC2,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrazol-3-one
SMILESCc1ccc(C(=O)c2c(C)[nH]n(C)c2=O)cc1
InChIInChI=1S/C13H14N2O2/c1-8-4-6-10(7-5-8)12(16)11-9(2)14-15(3)13(11)17/h4-7,14H,1-3H3
InChIKeyKHZUZKHQCBOLGG-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.56
Rot. Bonds2

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

2,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrazol-3-one (PubChem CID 13019208) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrazol-3-one
PubChem CID13019208
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrazol-3-one
SMILESCc1ccc(C(=O)c2c(C)[nH]n(C)c2=O)cc1
InChIInChI=1S/C13H14N2O2/c1-8-4-6-10(7-5-8)12(16)11-9(2)14-15(3)13(11)17/h4-7,14H,1-3H3
InChIKeyKHZUZKHQCBOLGG-UHFFFAOYSA-N
XLogP1.56
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrazol-3-one?
The IUPAC name of 2,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrazol-3-one (CID 13019208) is 2,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrazol-3-one?
The canonical SMILES for 2,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrazol-3-one is Cc1ccc(C(=O)c2c(C)[nH]n(C)c2=O)cc1.
What is the InChIKey of 2,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrazol-3-one?
The InChIKey is KHZUZKHQCBOLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-8-4-6-10(7-5-8)12(16)11-9(2)14-15(3)13(11)17/h4-7,14H,1-3H3.
What are the key properties of 2,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrazol-3-one?
2,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrazol-3-one has a molecular weight of 230.27 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrazol-3-one is sourced from PubChem (CID 13019208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).