5-chloro-3-methyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde

C12H11ClN2O — CID 712938

IUPAC5-chloro-3-methyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde
SMILESCc1ccc(-n2nc(C)c(C=O)c2Cl)cc1
InChIInChI=1S/C12H11ClN2O/c1-8-3-5-10(6-4-8)15-12(13)11(7-16)9(2)14-15/h3-7H,1-2H3
InChIKeyKQWYKJSWCFJJFS-UHFFFAOYSA-N
MW234.69 g/mol
LogP2.96
Rot. Bonds2

About 5-chloro-3-methyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde

5-chloro-3-methyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde (PubChem CID 712938) has the molecular formula C12H11ClN2O and a molecular weight of 234.69 g/mol. Its IUPAC name is 5-chloro-3-methyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-methyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde
PubChem CID712938
Molecular FormulaC12H11ClN2O
Molecular Weight234.69 g/mol
Exact Mass234.06
IUPAC Name5-chloro-3-methyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde
SMILESCc1ccc(-n2nc(C)c(C=O)c2Cl)cc1
InChIInChI=1S/C12H11ClN2O/c1-8-3-5-10(6-4-8)15-12(13)11(7-16)9(2)14-15/h3-7H,1-2H3
InChIKeyKQWYKJSWCFJJFS-UHFFFAOYSA-N
XLogP2.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-3-methyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde (CID 712938) is 5-chloro-3-methyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-3-methyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-3-methyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde is Cc1ccc(-n2nc(C)c(C=O)c2Cl)cc1.
What is the InChIKey of 5-chloro-3-methyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde?
The InChIKey is KQWYKJSWCFJJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O/c1-8-3-5-10(6-4-8)15-12(13)11(7-16)9(2)14-15/h3-7H,1-2H3.
What are the key properties of 5-chloro-3-methyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde?
5-chloro-3-methyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde has a molecular weight of 234.69 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 712938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).