(4E)-3-(2,4-dichlorophenyl)-4-(dimethylaminomethylidene)-1H-pyrazol-5-one

C12H11Cl2N3O — CID 99901962

IUPAC(4E)-3-(2,4-dichlorophenyl)-4-(dimethylaminomethylidene)-1H-pyrazol-5-one
SMILESCN(C)/C=C1/C(=O)NN=C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H11Cl2N3O/c1-17(2)6-9-11(15-16-12(9)18)8-4-3-7(13)5-10(8)14/h3-6H,1-2H3,(H,16,18)/b9-6+
InChIKeyHLKARYACIUIZDW-RMKNXTFCSA-N
MW284.15 g/mol
LogP2.27
Rot. Bonds2

About (4E)-3-(2,4-dichlorophenyl)-4-(dimethylaminomethylidene)-1H-pyrazol-5-one

(4E)-3-(2,4-dichlorophenyl)-4-(dimethylaminomethylidene)-1H-pyrazol-5-one (PubChem CID 99901962) has the molecular formula C12H11Cl2N3O and a molecular weight of 284.15 g/mol. Its IUPAC name is (4E)-3-(2,4-dichlorophenyl)-4-(dimethylaminomethylidene)-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-3-(2,4-dichlorophenyl)-4-(dimethylaminomethylidene)-1H-pyrazol-5-one
PubChem CID99901962
Molecular FormulaC12H11Cl2N3O
Molecular Weight284.15 g/mol
Exact Mass283.03
IUPAC Name(4E)-3-(2,4-dichlorophenyl)-4-(dimethylaminomethylidene)-1H-pyrazol-5-one
SMILESCN(C)/C=C1/C(=O)NN=C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H11Cl2N3O/c1-17(2)6-9-11(15-16-12(9)18)8-4-3-7(13)5-10(8)14/h3-6H,1-2H3,(H,16,18)/b9-6+
InChIKeyHLKARYACIUIZDW-RMKNXTFCSA-N
XLogP2.27
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-3-(2,4-dichlorophenyl)-4-(dimethylaminomethylidene)-1H-pyrazol-5-one?
The IUPAC name of (4E)-3-(2,4-dichlorophenyl)-4-(dimethylaminomethylidene)-1H-pyrazol-5-one (CID 99901962) is (4E)-3-(2,4-dichlorophenyl)-4-(dimethylaminomethylidene)-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-3-(2,4-dichlorophenyl)-4-(dimethylaminomethylidene)-1H-pyrazol-5-one?
The canonical SMILES for (4E)-3-(2,4-dichlorophenyl)-4-(dimethylaminomethylidene)-1H-pyrazol-5-one is CN(C)/C=C1/C(=O)NN=C1c1ccc(Cl)cc1Cl.
What is the InChIKey of (4E)-3-(2,4-dichlorophenyl)-4-(dimethylaminomethylidene)-1H-pyrazol-5-one?
The InChIKey is HLKARYACIUIZDW-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H11Cl2N3O/c1-17(2)6-9-11(15-16-12(9)18)8-4-3-7(13)5-10(8)14/h3-6H,1-2H3,(H,16,18)/b9-6+.
What are the key properties of (4E)-3-(2,4-dichlorophenyl)-4-(dimethylaminomethylidene)-1H-pyrazol-5-one?
(4E)-3-(2,4-dichlorophenyl)-4-(dimethylaminomethylidene)-1H-pyrazol-5-one has a molecular weight of 284.15 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-(2,4-dichlorophenyl)-4-(dimethylaminomethylidene)-1H-pyrazol-5-one is sourced from PubChem (CID 99901962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).