5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-4-carbaldehyde

C11H7Cl3N2O2 — CID 903489

IUPAC5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-4-carbaldehyde
SMILESCc1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=O
InChIInChI=1S/C11H7Cl3N2O2/c1-5-7(4-17)11(18)16(15-5)10-8(13)2-6(12)3-9(10)14/h2-4,15H,1H3
InChIKeyXTAOTJUWNRLNCT-UHFFFAOYSA-N
MW305.55 g/mol
LogP3.25
Rot. Bonds2

About 5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-4-carbaldehyde

5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-4-carbaldehyde (PubChem CID 903489) has the molecular formula C11H7Cl3N2O2 and a molecular weight of 305.55 g/mol. Its IUPAC name is 5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-4-carbaldehyde
PubChem CID903489
Molecular FormulaC11H7Cl3N2O2
Molecular Weight305.55 g/mol
Exact Mass303.96
IUPAC Name5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-4-carbaldehyde
SMILESCc1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=O
InChIInChI=1S/C11H7Cl3N2O2/c1-5-7(4-17)11(18)16(15-5)10-8(13)2-6(12)3-9(10)14/h2-4,15H,1H3
InChIKeyXTAOTJUWNRLNCT-UHFFFAOYSA-N
XLogP3.25
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.55
LogP ≤ 53.25
H-Bond Donors ≤ 51
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-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-4-carbaldehyde (CID 903489) is 5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-4-carbaldehyde is Cc1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=O.
What is the InChIKey of 5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-4-carbaldehyde?
The InChIKey is XTAOTJUWNRLNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl3N2O2/c1-5-7(4-17)11(18)16(15-5)10-8(13)2-6(12)3-9(10)14/h2-4,15H,1H3.
What are the key properties of 5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-4-carbaldehyde?
5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-4-carbaldehyde has a molecular weight of 305.55 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 903489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).