4-chloro-2-methyl-5-(3-methylphenyl)pyrazole-3-carbaldehyde

C12H11ClN2O — CID 83911945

IUPAC4-chloro-2-methyl-5-(3-methylphenyl)pyrazole-3-carbaldehyde
SMILESCc1cccc(-c2nn(C)c(C=O)c2Cl)c1
InChIInChI=1S/C12H11ClN2O/c1-8-4-3-5-9(6-8)12-11(13)10(7-16)15(2)14-12/h3-7H,1-2H3
InChIKeyZXCUINGGIWSABZ-UHFFFAOYSA-N
MW234.69 g/mol
LogP2.86
Rot. Bonds2

About 4-chloro-2-methyl-5-(3-methylphenyl)pyrazole-3-carbaldehyde

4-chloro-2-methyl-5-(3-methylphenyl)pyrazole-3-carbaldehyde (PubChem CID 83911945) has the molecular formula C12H11ClN2O and a molecular weight of 234.69 g/mol. Its IUPAC name is 4-chloro-2-methyl-5-(3-methylphenyl)pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-methyl-5-(3-methylphenyl)pyrazole-3-carbaldehyde
PubChem CID83911945
Molecular FormulaC12H11ClN2O
Molecular Weight234.69 g/mol
Exact Mass234.06
IUPAC Name4-chloro-2-methyl-5-(3-methylphenyl)pyrazole-3-carbaldehyde
SMILESCc1cccc(-c2nn(C)c(C=O)c2Cl)c1
InChIInChI=1S/C12H11ClN2O/c1-8-4-3-5-9(6-8)12-11(13)10(7-16)15(2)14-12/h3-7H,1-2H3
InChIKeyZXCUINGGIWSABZ-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
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 4-chloro-2-methyl-5-(3-methylphenyl)pyrazole-3-carbaldehyde?
The IUPAC name of 4-chloro-2-methyl-5-(3-methylphenyl)pyrazole-3-carbaldehyde (CID 83911945) is 4-chloro-2-methyl-5-(3-methylphenyl)pyrazole-3-carbaldehyde.
What is the SMILES notation for 4-chloro-2-methyl-5-(3-methylphenyl)pyrazole-3-carbaldehyde?
The canonical SMILES for 4-chloro-2-methyl-5-(3-methylphenyl)pyrazole-3-carbaldehyde is Cc1cccc(-c2nn(C)c(C=O)c2Cl)c1.
What is the InChIKey of 4-chloro-2-methyl-5-(3-methylphenyl)pyrazole-3-carbaldehyde?
The InChIKey is ZXCUINGGIWSABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O/c1-8-4-3-5-9(6-8)12-11(13)10(7-16)15(2)14-12/h3-7H,1-2H3.
What are the key properties of 4-chloro-2-methyl-5-(3-methylphenyl)pyrazole-3-carbaldehyde?
4-chloro-2-methyl-5-(3-methylphenyl)pyrazole-3-carbaldehyde has a molecular weight of 234.69 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-5-(3-methylphenyl)pyrazole-3-carbaldehyde is sourced from PubChem (CID 83911945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).