1-(2,5-dichlorophenyl)-5-methylpyrazole-4-carbaldehyde

C11H8Cl2N2O — CID 82528229

IUPAC1-(2,5-dichlorophenyl)-5-methylpyrazole-4-carbaldehyde
SMILESCc1c(C=O)cnn1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C11H8Cl2N2O/c1-7-8(6-16)5-14-15(7)11-4-9(12)2-3-10(11)13/h2-6H,1H3
InChIKeySOXRRPWTWIRFOI-UHFFFAOYSA-N
MW255.10 g/mol
LogP3.30
Rot. Bonds2

About 1-(2,5-dichlorophenyl)-5-methylpyrazole-4-carbaldehyde

1-(2,5-dichlorophenyl)-5-methylpyrazole-4-carbaldehyde (PubChem CID 82528229) has the molecular formula C11H8Cl2N2O and a molecular weight of 255.10 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-5-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-5-methylpyrazole-4-carbaldehyde
PubChem CID82528229
Molecular FormulaC11H8Cl2N2O
Molecular Weight255.10 g/mol
Exact Mass254.00
IUPAC Name1-(2,5-dichlorophenyl)-5-methylpyrazole-4-carbaldehyde
SMILESCc1c(C=O)cnn1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C11H8Cl2N2O/c1-7-8(6-16)5-14-15(7)11-4-9(12)2-3-10(11)13/h2-6H,1H3
InChIKeySOXRRPWTWIRFOI-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 1-(2,5-dichlorophenyl)-5-methylpyrazole-4-carbaldehyde?
The IUPAC name of 1-(2,5-dichlorophenyl)-5-methylpyrazole-4-carbaldehyde (CID 82528229) is 1-(2,5-dichlorophenyl)-5-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-5-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-(2,5-dichlorophenyl)-5-methylpyrazole-4-carbaldehyde is Cc1c(C=O)cnn1-c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-5-methylpyrazole-4-carbaldehyde?
The InChIKey is SOXRRPWTWIRFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N2O/c1-7-8(6-16)5-14-15(7)11-4-9(12)2-3-10(11)13/h2-6H,1H3.
What are the key properties of 1-(2,5-dichlorophenyl)-5-methylpyrazole-4-carbaldehyde?
1-(2,5-dichlorophenyl)-5-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 1-(2,5-dichlorophenyl)-5-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 82528229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).