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

C12H14N2O — CID 16584443

IUPAC4,5-dimethyl-2-(4-methylphenyl)-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C)c(C)c2=O)cc1
InChIInChI=1S/C12H14N2O/c1-8-4-6-11(7-5-8)14-12(15)9(2)10(3)13-14/h4-7,13H,1-3H3
InChIKeyNDUCHUYVFWZTON-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.09
Rot. Bonds1

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

4,5-dimethyl-2-(4-methylphenyl)-1H-pyrazol-3-one (PubChem CID 16584443) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 4,5-dimethyl-2-(4-methylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4,5-dimethyl-2-(4-methylphenyl)-1H-pyrazol-3-one
PubChem CID16584443
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name4,5-dimethyl-2-(4-methylphenyl)-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C)c(C)c2=O)cc1
InChIInChI=1S/C12H14N2O/c1-8-4-6-11(7-5-8)14-12(15)9(2)10(3)13-14/h4-7,13H,1-3H3
InChIKeyNDUCHUYVFWZTON-UHFFFAOYSA-N
XLogP2.09
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(4-methylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 4,5-dimethyl-2-(4-methylphenyl)-1H-pyrazol-3-one (CID 16584443) is 4,5-dimethyl-2-(4-methylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4,5-dimethyl-2-(4-methylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4,5-dimethyl-2-(4-methylphenyl)-1H-pyrazol-3-one is Cc1ccc(-n2[nH]c(C)c(C)c2=O)cc1.
What is the InChIKey of 4,5-dimethyl-2-(4-methylphenyl)-1H-pyrazol-3-one?
The InChIKey is NDUCHUYVFWZTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-8-4-6-11(7-5-8)14-12(15)9(2)10(3)13-14/h4-7,13H,1-3H3.
What are the key properties of 4,5-dimethyl-2-(4-methylphenyl)-1H-pyrazol-3-one?
4,5-dimethyl-2-(4-methylphenyl)-1H-pyrazol-3-one has a molecular weight of 202.26 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(4-methylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 16584443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).