(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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Related Compounds

5-chloro-2-(dimethylaminomethylidene)indene-1,3-dione
CID 171985158
(4E)-4-[(2,4-dichlorophenyl)methylidene]-3-methyl-1H-pyrazol-5-one
CID 6049349
(4E)-3-[2-(2,4-dichloro-5-methylphenyl)ethyl]-4-(dimethylaminomethylidene)-1H-pyrazol-5-one
CID 58453249
6-(2,4-dichlorophenyl)-4-methoxy-1H-1,3,5-triazin-2-one
CID 106517961
(4Z)-3-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-4-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrazol-5-one
CID 135515483
3-(2,4-dichlorophenyl)-1H-pyridazin-6-one
CID 43583824
N'-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
CID 86303534
5-(2,4-dichlorophenyl)benzene-1,3-dicarbaldehyde
CID 167311958
5-(2,4-dichlorophenyl)-3-hydroxy-4-methyl-1H-pyridin-2-one
CID 123499878
6-(2,4-dichlorophenyl)-4-methyl-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
CID 76847484
3-(2,4-dichlorophenyl)-1,4-dihydropyrazole-5-thione
CID 144921488
9-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 13445632

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).