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

C12H12N2O3 — CID 20576669

IUPAC5-methoxy-2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde
SMILESCOc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=O
InChIInChI=1S/C12H12N2O3/c1-8-3-5-9(6-4-8)14-12(16)10(7-15)11(13-14)17-2/h3-7,13H,1-2H3
InChIKeyFWVZXGBYTIFSBU-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.30
Rot. Bonds3

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

5-methoxy-2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde (PubChem CID 20576669) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 5-methoxy-2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-methoxy-2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde
PubChem CID20576669
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name5-methoxy-2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde
SMILESCOc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=O
InChIInChI=1S/C12H12N2O3/c1-8-3-5-9(6-4-8)14-12(16)10(7-15)11(13-14)17-2/h3-7,13H,1-2H3
InChIKeyFWVZXGBYTIFSBU-UHFFFAOYSA-N
XLogP1.30
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonamide
CID 71761640
4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 20576627
4-(tert-butyliminomethyl)-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 135628388
5-methoxy-2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxo-1H-pyrazole-4-carbaldehyde
CID 20576667
3-methyl-6-(4-methylphenoxy)-2,4-dioxo-1H-pyrimidine-5-carbaldehyde
CID 12761960
5-methyl-2-(4-methylphenyl)-1H-indazol-3-one
CID 617153
N-[4-(5-ethoxy-4-formyl-3-oxo-1H-pyrazol-2-yl)phenyl]tridecanamide
CID 21049966
4-[(4-fluorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 711577
2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135635182
5-methyl-2-(4-methylphenyl)-4-propan-2-yl-1H-pyrazol-3-one
CID 66020445
2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid
CID 687875
5-methyl-4-[[(4-methylphenyl)hydrazinylidene]methyl]-2-phenyl-1H-pyrazol-3-one
CID 136676848

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-methoxy-2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde (CID 20576669) is 5-methoxy-2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-methoxy-2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-methoxy-2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde is COc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=O.
What is the InChIKey of 5-methoxy-2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde?
The InChIKey is FWVZXGBYTIFSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-8-3-5-9(6-4-8)14-12(16)10(7-15)11(13-14)17-2/h3-7,13H,1-2H3.
What are the key properties of 5-methoxy-2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde?
5-methoxy-2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde has a molecular weight of 232.24 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 20576669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).