3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carbaldehyde

C12H9Cl3N2O — CID 43822515

IUPAC3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carbaldehyde
SMILESCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(C)c1C=O
InChIInChI=1S/C12H9Cl3N2O/c1-6-9(5-18)7(2)17(16-6)12-10(14)3-8(13)4-11(12)15/h3-5H,1-2H3
InChIKeyUMWBLAQEAQXAIE-UHFFFAOYSA-N
MW303.58 g/mol
LogP4.26
Rot. Bonds2

About 3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carbaldehyde

3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carbaldehyde (PubChem CID 43822515) has the molecular formula C12H9Cl3N2O and a molecular weight of 303.58 g/mol. Its IUPAC name is 3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carbaldehyde
PubChem CID43822515
Molecular FormulaC12H9Cl3N2O
Molecular Weight303.58 g/mol
Exact Mass301.98
IUPAC Name3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carbaldehyde
SMILESCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(C)c1C=O
InChIInChI=1S/C12H9Cl3N2O/c1-6-9(5-18)7(2)17(16-6)12-10(14)3-8(13)4-11(12)15/h3-5H,1-2H3
InChIKeyUMWBLAQEAQXAIE-UHFFFAOYSA-N
XLogP4.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.58
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carbaldehyde 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

1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carbaldehyde
CID 134439833
4-(3,4-dichlorophenyl)-3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazole
CID 50884155
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethenyl-3,5-dimethylpyrazole
CID 21188130
2-chloro-5-[3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]benzoic acid
CID 50884427
5-chloro-1-(2,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde
CID 82296761
5-chloro-2-(4-chloro-3,5-dimethylpyrazol-1-yl)benzaldehyde
CID 114844627
4-amino-N,3-dimethyl-1-(2,4,6-trichlorophenyl)pyrazole-5-carboxamide
CID 67267294
3,5-dichloro-1-(2,4-dichlorophenyl)pyrazole-4-carbaldehyde
CID 87406531
ethyl 5-amino-3-methyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate
CID 23039896
5-chloro-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzaldehyde
CID 114844619
5-chloro-1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde
CID 43328191
5,7-dichloro-2-methylquinoline-4-carbaldehyde
CID 82449422

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carbaldehyde (CID 43822515) is 3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carbaldehyde is Cc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(C)c1C=O.
What is the InChIKey of 3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carbaldehyde?
The InChIKey is UMWBLAQEAQXAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3N2O/c1-6-9(5-18)7(2)17(16-6)12-10(14)3-8(13)4-11(12)15/h3-5H,1-2H3.
What are the key properties of 3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carbaldehyde?
3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carbaldehyde has a molecular weight of 303.58 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 43822515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).