4-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbaldehyde

C12H11ClN2O — CID 83911949

IUPAC4-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbaldehyde
SMILESCc1ccc(-c2n[nH]c(C=O)c2Cl)c(C)c1
InChIInChI=1S/C12H11ClN2O/c1-7-3-4-9(8(2)5-7)12-11(13)10(6-16)14-15-12/h3-6H,1-2H3,(H,14,15)
InChIKeyZWKLEZQGVAFMRN-UHFFFAOYSA-N
MW234.69 g/mol
LogP3.16
Rot. Bonds2

About 4-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbaldehyde

4-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbaldehyde (PubChem CID 83911949) has the molecular formula C12H11ClN2O and a molecular weight of 234.69 g/mol. Its IUPAC name is 4-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbaldehyde
PubChem CID83911949
Molecular FormulaC12H11ClN2O
Molecular Weight234.69 g/mol
Exact Mass234.06
IUPAC Name4-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbaldehyde
SMILESCc1ccc(-c2n[nH]c(C=O)c2Cl)c(C)c1
InChIInChI=1S/C12H11ClN2O/c1-7-3-4-9(8(2)5-7)12-11(13)10(6-16)14-15-12/h3-6H,1-2H3,(H,14,15)
InChIKeyZWKLEZQGVAFMRN-UHFFFAOYSA-N
XLogP3.16
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylphenyl)-5-methyl-1H-pyrazole-4-carbaldehyde
CID 82113593
3-(2,4-dimethylphenyl)-4,5-dimethyl-1H-pyridazin-6-one
CID 106516910
5-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylic acid
CID 82297653
4-chloro-3-(4-chlorophenyl)-1H-pyrazole-5-carbaldehyde
CID 83912637
4-chloro-3-(4-fluorophenyl)-1H-pyrazole-5-carbaldehyde
CID 83911072
5-chloro-2-(2,4-dimethylphenyl)benzaldehyde
CID 66161659
4-chloro-3-(3-hydroxyphenyl)-1H-pyrazole-5-carbaldehyde
CID 84687952
3-(2,4-dimethylphenyl)-1H-pyrazin-2-one
CID 112558964
N-[3-(2,4-dimethylphenyl)-5-methyl-1H-pyrazol-4-yl]cyclobutanecarboxamide
CID 42686125
N-[3-(2,4-dimethylphenyl)-5-methyl-1H-pyrazol-4-yl]cyclopropanecarboxamide
CID 42686114
5-chloro-2-(2,4-dimethylphenyl)-1H-indole-3-carbaldehyde
CID 3699647
2-(2,4-dimethylphenyl)-4,5-difluorobenzaldehyde
CID 172909442

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbaldehyde?
The IUPAC name of 4-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbaldehyde (CID 83911949) is 4-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbaldehyde is Cc1ccc(-c2n[nH]c(C=O)c2Cl)c(C)c1.
What is the InChIKey of 4-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbaldehyde?
The InChIKey is ZWKLEZQGVAFMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O/c1-7-3-4-9(8(2)5-7)12-11(13)10(6-16)14-15-12/h3-6H,1-2H3,(H,14,15).
What are the key properties of 4-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbaldehyde?
4-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbaldehyde has a molecular weight of 234.69 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbaldehyde is sourced from PubChem (CID 83911949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).