5-chloro-1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde

C11H8Cl2N2O — CID 2318104

IUPAC5-chloro-1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2ccc(Cl)cc2)c(Cl)c1C=O
InChIInChI=1S/C11H8Cl2N2O/c1-7-10(6-16)11(13)15(14-7)9-4-2-8(12)3-5-9/h2-6H,1H3
InChIKeyNGDQOECLUVKAMB-UHFFFAOYSA-N
MW255.10 g/mol
LogP3.30
Rot. Bonds2

About 5-chloro-1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde

5-chloro-1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde (PubChem CID 2318104) has the molecular formula C11H8Cl2N2O and a molecular weight of 255.10 g/mol. Its IUPAC name is 5-chloro-1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde
PubChem CID2318104
Molecular FormulaC11H8Cl2N2O
Molecular Weight255.10 g/mol
Exact Mass254.00
IUPAC Name5-chloro-1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2ccc(Cl)cc2)c(Cl)c1C=O
InChIInChI=1S/C11H8Cl2N2O/c1-7-10(6-16)11(13)15(14-7)9-4-2-8(12)3-5-9/h2-6H,1H3
InChIKeyNGDQOECLUVKAMB-UHFFFAOYSA-N
XLogP3.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.10
LogP ≤ 53.30
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-1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde (CID 2318104) is 5-chloro-1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde is Cc1nn(-c2ccc(Cl)cc2)c(Cl)c1C=O.
What is the InChIKey of 5-chloro-1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde?
The InChIKey is NGDQOECLUVKAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N2O/c1-7-10(6-16)11(13)15(14-7)9-4-2-8(12)3-5-9/h2-6H,1H3.
What are the key properties of 5-chloro-1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde?
5-chloro-1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde has a molecular weight of 255.10 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 2318104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).