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

C13H16N2O — CID 22769181

IUPAC4,5-dimethyl-2-[(4-methylphenyl)methyl]-1H-pyrazol-3-one
SMILESCc1ccc(Cn2[nH]c(C)c(C)c2=O)cc1
InChIInChI=1S/C13H16N2O/c1-9-4-6-12(7-5-9)8-15-13(16)10(2)11(3)14-15/h4-7,14H,8H2,1-3H3
InChIKeyKCNQEPKFNBYKHD-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.15
Rot. Bonds2

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

4,5-dimethyl-2-[(4-methylphenyl)methyl]-1H-pyrazol-3-one (PubChem CID 22769181) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 4,5-dimethyl-2-[(4-methylphenyl)methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4,5-dimethyl-2-[(4-methylphenyl)methyl]-1H-pyrazol-3-one
PubChem CID22769181
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name4,5-dimethyl-2-[(4-methylphenyl)methyl]-1H-pyrazol-3-one
SMILESCc1ccc(Cn2[nH]c(C)c(C)c2=O)cc1
InChIInChI=1S/C13H16N2O/c1-9-4-6-12(7-5-9)8-15-13(16)10(2)11(3)14-15/h4-7,14H,8H2,1-3H3
InChIKeyKCNQEPKFNBYKHD-UHFFFAOYSA-N
XLogP2.15
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4,5-dimethyl-2-[(4-methylphenyl)methyl]-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-2-[(4-methylphenyl)methyl]-5-phenyl-1H-pyrazol-3-one
CID 104844877
2-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-3-one
CID 66023131
5-amino-2-[(4-butylphenyl)methyl]-4-methyl-1H-pyrazol-3-one
CID 23334291
2-[(4-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-one
CID 66022927
1-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]pyrazine-2,3-dione
CID 22520207
methyl 4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoate
CID 63271259
methyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate
CID 94830102
5-amino-4-methyl-3-oxo-2-[[4-(sulfinoamino)phenyl]methyl]-1H-pyrazole
CID 23334289
ethyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate
CID 159608029
5-amino-4-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-1H-pyrazol-3-one
CID 23334298
2-[(3-chlorophenyl)methyl]-5-methyl-4-phenyl-1H-pyrazol-3-one
CID 22769211
N-[1-[(4-methylphenyl)methyl]-2-oxo-3-pyridinyl]methanesulfonamide
CID 6488641

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[(4-methylphenyl)methyl]-1H-pyrazol-3-one?
The IUPAC name of 4,5-dimethyl-2-[(4-methylphenyl)methyl]-1H-pyrazol-3-one (CID 22769181) is 4,5-dimethyl-2-[(4-methylphenyl)methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4,5-dimethyl-2-[(4-methylphenyl)methyl]-1H-pyrazol-3-one?
The canonical SMILES for 4,5-dimethyl-2-[(4-methylphenyl)methyl]-1H-pyrazol-3-one is Cc1ccc(Cn2[nH]c(C)c(C)c2=O)cc1.
What is the InChIKey of 4,5-dimethyl-2-[(4-methylphenyl)methyl]-1H-pyrazol-3-one?
The InChIKey is KCNQEPKFNBYKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-9-4-6-12(7-5-9)8-15-13(16)10(2)11(3)14-15/h4-7,14H,8H2,1-3H3.
What are the key properties of 4,5-dimethyl-2-[(4-methylphenyl)methyl]-1H-pyrazol-3-one?
4,5-dimethyl-2-[(4-methylphenyl)methyl]-1H-pyrazol-3-one has a molecular weight of 216.28 g/mol, XLogP of 2.15, 2 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)methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 22769181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).