4,4-dichloro-2-(2,4-dichlorophenyl)-5-methylpyrazol-3-one

C10H6Cl4N2O — CID 11709386

IUPAC4,4-dichloro-2-(2,4-dichlorophenyl)-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)cc2Cl)C(=O)C1(Cl)Cl
InChIInChI=1S/C10H6Cl4N2O/c1-5-10(13,14)9(17)16(15-5)8-3-2-6(11)4-7(8)12/h2-4H,1H3
InChIKeyXOIYGDABKOVAMF-UHFFFAOYSA-N
MW311.98 g/mol
LogP3.89
Rot. Bonds1

About 4,4-dichloro-2-(2,4-dichlorophenyl)-5-methylpyrazol-3-one

4,4-dichloro-2-(2,4-dichlorophenyl)-5-methylpyrazol-3-one (PubChem CID 11709386) has the molecular formula C10H6Cl4N2O and a molecular weight of 311.98 g/mol. Its IUPAC name is 4,4-dichloro-2-(2,4-dichlorophenyl)-5-methylpyrazol-3-one.

Molecular Properties

Compound Name4,4-dichloro-2-(2,4-dichlorophenyl)-5-methylpyrazol-3-one
PubChem CID11709386
Molecular FormulaC10H6Cl4N2O
Molecular Weight311.98 g/mol
Exact Mass309.92
IUPAC Name4,4-dichloro-2-(2,4-dichlorophenyl)-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)cc2Cl)C(=O)C1(Cl)Cl
InChIInChI=1S/C10H6Cl4N2O/c1-5-10(13,14)9(17)16(15-5)8-3-2-6(11)4-7(8)12/h2-4H,1H3
InChIKeyXOIYGDABKOVAMF-UHFFFAOYSA-N
XLogP3.89
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.98
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dichloro-2-(2,4-dichlorophenyl)-5-methylpyrazol-3-one?
The IUPAC name of 4,4-dichloro-2-(2,4-dichlorophenyl)-5-methylpyrazol-3-one (CID 11709386) is 4,4-dichloro-2-(2,4-dichlorophenyl)-5-methylpyrazol-3-one.
What is the SMILES notation for 4,4-dichloro-2-(2,4-dichlorophenyl)-5-methylpyrazol-3-one?
The canonical SMILES for 4,4-dichloro-2-(2,4-dichlorophenyl)-5-methylpyrazol-3-one is CC1=NN(c2ccc(Cl)cc2Cl)C(=O)C1(Cl)Cl.
What is the InChIKey of 4,4-dichloro-2-(2,4-dichlorophenyl)-5-methylpyrazol-3-one?
The InChIKey is XOIYGDABKOVAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl4N2O/c1-5-10(13,14)9(17)16(15-5)8-3-2-6(11)4-7(8)12/h2-4H,1H3.
What are the key properties of 4,4-dichloro-2-(2,4-dichlorophenyl)-5-methylpyrazol-3-one?
4,4-dichloro-2-(2,4-dichlorophenyl)-5-methylpyrazol-3-one has a molecular weight of 311.98 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dichloro-2-(2,4-dichlorophenyl)-5-methylpyrazol-3-one is sourced from PubChem (CID 11709386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).