1-(3-chloro-2-methylphenyl)-3-methylpyrazole-4-carbaldehyde

C12H11ClN2O — CID 84617551

IUPAC1-(3-chloro-2-methylphenyl)-3-methylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2cccc(Cl)c2C)cc1C=O
InChIInChI=1S/C12H11ClN2O/c1-8-11(13)4-3-5-12(8)15-6-10(7-16)9(2)14-15/h3-7H,1-2H3
InChIKeyUMOQKKUTINHQDF-UHFFFAOYSA-N
MW234.69 g/mol
LogP2.96
Rot. Bonds2

About 1-(3-chloro-2-methylphenyl)-3-methylpyrazole-4-carbaldehyde

1-(3-chloro-2-methylphenyl)-3-methylpyrazole-4-carbaldehyde (PubChem CID 84617551) has the molecular formula C12H11ClN2O and a molecular weight of 234.69 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-methylpyrazole-4-carbaldehyde
PubChem CID84617551
Molecular FormulaC12H11ClN2O
Molecular Weight234.69 g/mol
Exact Mass234.06
IUPAC Name1-(3-chloro-2-methylphenyl)-3-methylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2cccc(Cl)c2C)cc1C=O
InChIInChI=1S/C12H11ClN2O/c1-8-11(13)4-3-5-12(8)15-6-10(7-16)9(2)14-15/h3-7H,1-2H3
InChIKeyUMOQKKUTINHQDF-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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Related Compounds

1-(6-chloro-2-pyridinyl)-3-methylpyrazole-4-carbaldehyde
CID 170175407
N-[[1-(3-chloro-2-methylphenyl)-3-methylpyrazol-4-yl]methyl]ethanamine
CID 84617889
1-(4-chloro-2,5-dimethoxyphenyl)-3-methylpyrazole-4-carbaldehyde
CID 84617560
2-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]acetaldehyde
CID 83896288
1-(2-chloro-4,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde
CID 84617543
1-(3-fluoro-2-pyridinyl)-3-methylpyrazole-4-carbaldehyde
CID 58268608
2-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole
CID 82389881
3-methyl-1-(4-pyrrolidin-1-ylphenyl)pyrazole-4-carbaldehyde
CID 84617595
1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carbaldehyde
CID 82196367
3-(3-chlorophenyl)-1-(2-methylphenyl)pyrazole-4-carbaldehyde
CID 43324136
[1-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methanamine
CID 83822954
4-chloro-1-(2-iodo-3-methylphenyl)-3-methylpyrazole
CID 71253218

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-methylpyrazole-4-carbaldehyde?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-methylpyrazole-4-carbaldehyde (CID 84617551) is 1-(3-chloro-2-methylphenyl)-3-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-methylpyrazole-4-carbaldehyde is Cc1nn(-c2cccc(Cl)c2C)cc1C=O.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-methylpyrazole-4-carbaldehyde?
The InChIKey is UMOQKKUTINHQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O/c1-8-11(13)4-3-5-12(8)15-6-10(7-16)9(2)14-15/h3-7H,1-2H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-methylpyrazole-4-carbaldehyde?
1-(3-chloro-2-methylphenyl)-3-methylpyrazole-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 1-(3-chloro-2-methylphenyl)-3-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 84617551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).