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

C13H13ClN2O — CID 82296761

IUPAC5-chloro-1-(2,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde
SMILESCc1cccc(C)c1-n1nc(C)c(C=O)c1Cl
InChIInChI=1S/C13H13ClN2O/c1-8-5-4-6-9(2)12(8)16-13(14)11(7-17)10(3)15-16/h4-7H,1-3H3
InChIKeyQUESPXLJYVFEEW-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.26
Rot. Bonds2

About 5-chloro-1-(2,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde

5-chloro-1-(2,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde (PubChem CID 82296761) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 5-chloro-1-(2,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-(2,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde
PubChem CID82296761
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name5-chloro-1-(2,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde
SMILESCc1cccc(C)c1-n1nc(C)c(C=O)c1Cl
InChIInChI=1S/C13H13ClN2O/c1-8-5-4-6-9(2)12(8)16-13(14)11(7-17)10(3)15-16/h4-7H,1-3H3
InChIKeyQUESPXLJYVFEEW-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-(5-chloro-4-formyl-3-methylpyrazol-1-yl)benzonitrile
CID 43259460
5-chloro-1-(4-ethoxyphenyl)-3-methylpyrazole-4-carbaldehyde
CID 82303923
5-chloro-1-(2-methylphenyl)-3-phenylpyrazole-4-carbaldehyde
CID 43328214
2,6-dimethylbenzaldehyde
CID 159545887
5-chloro-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbaldehyde
CID 63278998
3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carbaldehyde
CID 43822515
1-[(2-bromophenyl)methyl]-5-chloro-3-methylpyrazole-4-carbaldehyde
CID 63276706
1-(2,6-dimethylphenyl)-4-hydroxy-6-oxopyridazine-3-carbaldehyde
CID 82420214
3-methyl-1-phenyl-5-phenylsulfanylpyrazole-4-carbaldehyde
CID 20983399
1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carbaldehyde
CID 134439833
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidenehydrazine
CID 699347
5-chloro-3-methyl-1-pentan-3-ylpyrazole-4-carbaldehyde
CID 61271689

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-1-(2,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde (CID 82296761) is 5-chloro-1-(2,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-1-(2,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-1-(2,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde is Cc1cccc(C)c1-n1nc(C)c(C=O)c1Cl.
What is the InChIKey of 5-chloro-1-(2,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde?
The InChIKey is QUESPXLJYVFEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-8-5-4-6-9(2)12(8)16-13(14)11(7-17)10(3)15-16/h4-7H,1-3H3.
What are the key properties of 5-chloro-1-(2,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde?
5-chloro-1-(2,6-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 5-chloro-1-(2,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 82296761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).