2-methyl-5-(2-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde

C12H12N2O2 — CID 84681744

IUPAC2-methyl-5-(2-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde
SMILESCc1ccccc1-c1[nH]n(C)c(=O)c1C=O
InChIInChI=1S/C12H12N2O2/c1-8-5-3-4-6-9(8)11-10(7-15)12(16)14(2)13-11/h3-7,13H,1-2H3
InChIKeyABRYDZMLEKCRCA-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.50
Rot. Bonds2

About 2-methyl-5-(2-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde

2-methyl-5-(2-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde (PubChem CID 84681744) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-methyl-5-(2-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name2-methyl-5-(2-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde
PubChem CID84681744
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2-methyl-5-(2-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde
SMILESCc1ccccc1-c1[nH]n(C)c(=O)c1C=O
InChIInChI=1S/C12H12N2O2/c1-8-5-3-4-6-9(8)11-10(7-15)12(16)14(2)13-11/h3-7,13H,1-2H3
InChIKeyABRYDZMLEKCRCA-UHFFFAOYSA-N
XLogP1.50
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-phenyl-1H-pyrazol-5-ol
CID 2763504
3H-Pyrazol-3-one, 1,2-dihydro-2,4-dimethyl-5-phenyl-
CID 10899399
1,4-Dimethyl-5-phenyl-1H-pyrazol-3-ol
CID 13014975
1,1-Dimethyl-3-phenyl-1H-1lambda(5)-pyrazol-5-ol
CID 425874
4-fluoro-2-methyl-5-phenyl-1H-pyrazol-3-one
CID 12859033
5-(2-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
CID 84685379
5-(4-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
CID 84685381
5-(2-fluorophenyl)-2,4-dimethyl-1H-pyrazol-3-one
CID 118538086
5-(4-fluorophenyl)-2,4-dimethyl-1H-pyrazol-3-one
CID 118538184
1,4-Dimethyl-3-[2-(trifluoromethyl)phenyl]-1H-pyrazol-5-ol
CID 118538227
2-methyl-3-oxo-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrazole-4-carbaldehyde
CID 118538238
2-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde
CID 118538263

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 2-methyl-5-(2-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde (CID 84681744) is 2-methyl-5-(2-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 2-methyl-5-(2-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 2-methyl-5-(2-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde is Cc1ccccc1-c1[nH]n(C)c(=O)c1C=O.
What is the InChIKey of 2-methyl-5-(2-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde?
The InChIKey is ABRYDZMLEKCRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-8-5-3-4-6-9(8)11-10(7-15)12(16)14(2)13-11/h3-7,13H,1-2H3.
What are the key properties of 2-methyl-5-(2-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde?
2-methyl-5-(2-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde has a molecular weight of 216.24 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 84681744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).