4-chloro-4-(2-chlorobenzoyl)-5-methyl-2-propan-2-ylpyrazol-3-one

C14H14Cl2N2O2 — CID 54381660

IUPAC4-chloro-4-(2-chlorobenzoyl)-5-methyl-2-propan-2-ylpyrazol-3-one
SMILESCC1=NN(C(C)C)C(=O)C1(Cl)C(=O)c1ccccc1Cl
InChIInChI=1S/C14H14Cl2N2O2/c1-8(2)18-13(20)14(16,9(3)17-18)12(19)10-6-4-5-7-11(10)15/h4-8H,1-3H3
InChIKeyVAISHXAQLLZEIE-UHFFFAOYSA-N
MW313.18 g/mol
LogP3.13
Rot. Bonds3

About 4-chloro-4-(2-chlorobenzoyl)-5-methyl-2-propan-2-ylpyrazol-3-one

4-chloro-4-(2-chlorobenzoyl)-5-methyl-2-propan-2-ylpyrazol-3-one (PubChem CID 54381660) has the molecular formula C14H14Cl2N2O2 and a molecular weight of 313.18 g/mol. Its IUPAC name is 4-chloro-4-(2-chlorobenzoyl)-5-methyl-2-propan-2-ylpyrazol-3-one.

Molecular Properties

Compound Name4-chloro-4-(2-chlorobenzoyl)-5-methyl-2-propan-2-ylpyrazol-3-one
PubChem CID54381660
Molecular FormulaC14H14Cl2N2O2
Molecular Weight313.18 g/mol
Exact Mass312.04
IUPAC Name4-chloro-4-(2-chlorobenzoyl)-5-methyl-2-propan-2-ylpyrazol-3-one
SMILESCC1=NN(C(C)C)C(=O)C1(Cl)C(=O)c1ccccc1Cl
InChIInChI=1S/C14H14Cl2N2O2/c1-8(2)18-13(20)14(16,9(3)17-18)12(19)10-6-4-5-7-11(10)15/h4-8H,1-3H3
InChIKeyVAISHXAQLLZEIE-UHFFFAOYSA-N
XLogP3.13
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-chloro-4-(2-chlorobenzoyl)-5-methyl-2-propan-2-ylpyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-4-(2-chlorobenzoyl)-5-methyl-2-propan-2-ylpyrazol-3-one?
The IUPAC name of 4-chloro-4-(2-chlorobenzoyl)-5-methyl-2-propan-2-ylpyrazol-3-one (CID 54381660) is 4-chloro-4-(2-chlorobenzoyl)-5-methyl-2-propan-2-ylpyrazol-3-one.
What is the SMILES notation for 4-chloro-4-(2-chlorobenzoyl)-5-methyl-2-propan-2-ylpyrazol-3-one?
The canonical SMILES for 4-chloro-4-(2-chlorobenzoyl)-5-methyl-2-propan-2-ylpyrazol-3-one is CC1=NN(C(C)C)C(=O)C1(Cl)C(=O)c1ccccc1Cl.
What is the InChIKey of 4-chloro-4-(2-chlorobenzoyl)-5-methyl-2-propan-2-ylpyrazol-3-one?
The InChIKey is VAISHXAQLLZEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O2/c1-8(2)18-13(20)14(16,9(3)17-18)12(19)10-6-4-5-7-11(10)15/h4-8H,1-3H3.
What are the key properties of 4-chloro-4-(2-chlorobenzoyl)-5-methyl-2-propan-2-ylpyrazol-3-one?
4-chloro-4-(2-chlorobenzoyl)-5-methyl-2-propan-2-ylpyrazol-3-one has a molecular weight of 313.18 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-(2-chlorobenzoyl)-5-methyl-2-propan-2-ylpyrazol-3-one is sourced from PubChem (CID 54381660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).