1-(2-chloro-4,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde

C13H13ClN2O — CID 84617543

IUPAC1-(2-chloro-4,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde
SMILESCc1cc(C)c(-n2cc(C=O)c(C)n2)c(Cl)c1
InChIInChI=1S/C13H13ClN2O/c1-8-4-9(2)13(12(14)5-8)16-6-11(7-17)10(3)15-16/h4-7H,1-3H3
InChIKeyCPGQJGSOFWPHAE-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.26
Rot. Bonds2

About 1-(2-chloro-4,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde

1-(2-chloro-4,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde (PubChem CID 84617543) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 1-(2-chloro-4,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2-chloro-4,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde
PubChem CID84617543
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name1-(2-chloro-4,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde
SMILESCc1cc(C)c(-n2cc(C=O)c(C)n2)c(Cl)c1
InChIInChI=1S/C13H13ClN2O/c1-8-4-9(2)13(12(14)5-8)16-6-11(7-17)10(3)15-16/h4-7H,1-3H3
InChIKeyCPGQJGSOFWPHAE-UHFFFAOYSA-N
XLogP3.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-formyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylic acid
CID 82132480
1-(3-chloro-2-methylphenyl)-3-methylpyrazole-4-carbaldehyde
CID 84617551
1-(4-chloro-2,5-dimethoxyphenyl)-3-methylpyrazole-4-carbaldehyde
CID 84617560
1-(6-chloro-2-pyridinyl)-3-methylpyrazole-4-carbaldehyde
CID 170175407
1-(2,5-dichloro-4-methylphenyl)triazole-4-carbaldehyde
CID 104728558
3-methyl-1-(4-pyrrolidin-1-ylphenyl)pyrazole-4-carbaldehyde
CID 84617595
3-chloro-2-fluoro-5-methylbenzaldehyde
CID 84654476
5-(4-formyl-3-methylpyrazol-1-yl)pyridine-3-carboxylic acid
CID 165453145
3-(5-chlorothiophen-3-yl)-1-(2,4-dimethylphenyl)pyrazole-4-carbaldehyde
CID 106758411
3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carbaldehyde
CID 43822515
1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde;methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate
CID 159699408
1-(3-fluoro-2-pyridinyl)-3-methylpyrazole-4-carbaldehyde
CID 58268608

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde?
The IUPAC name of 1-(2-chloro-4,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde (CID 84617543) is 1-(2-chloro-4,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(2-chloro-4,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-(2-chloro-4,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde is Cc1cc(C)c(-n2cc(C=O)c(C)n2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde?
The InChIKey is CPGQJGSOFWPHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-8-4-9(2)13(12(14)5-8)16-6-11(7-17)10(3)15-16/h4-7H,1-3H3.
What are the key properties of 1-(2-chloro-4,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde?
1-(2-chloro-4,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde has a molecular weight of 248.71 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 84617543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).