2-(3-chloro-2-methylphenyl)-4-[(4-chlorophenyl)methylidene]-5-methylpyrazol-3-one

C18H14Cl2N2O — CID 839737

IUPAC2-(3-chloro-2-methylphenyl)-4-[(4-chlorophenyl)methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2cccc(Cl)c2C)C(=O)C1=Cc1ccc(Cl)cc1
InChIInChI=1S/C18H14Cl2N2O/c1-11-16(20)4-3-5-17(11)22-18(23)15(12(2)21-22)10-13-6-8-14(19)9-7-13/h3-10H,1-2H3
InChIKeyZVNCIGKEQFWBAM-UHFFFAOYSA-N
MW345.23 g/mol
LogP5.11
Rot. Bonds2

About 2-(3-chloro-2-methylphenyl)-4-[(4-chlorophenyl)methylidene]-5-methylpyrazol-3-one

2-(3-chloro-2-methylphenyl)-4-[(4-chlorophenyl)methylidene]-5-methylpyrazol-3-one (PubChem CID 839737) has the molecular formula C18H14Cl2N2O and a molecular weight of 345.23 g/mol. Its IUPAC name is 2-(3-chloro-2-methylphenyl)-4-[(4-chlorophenyl)methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name2-(3-chloro-2-methylphenyl)-4-[(4-chlorophenyl)methylidene]-5-methylpyrazol-3-one
PubChem CID839737
Molecular FormulaC18H14Cl2N2O
Molecular Weight345.23 g/mol
Exact Mass344.05
IUPAC Name2-(3-chloro-2-methylphenyl)-4-[(4-chlorophenyl)methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2cccc(Cl)c2C)C(=O)C1=Cc1ccc(Cl)cc1
InChIInChI=1S/C18H14Cl2N2O/c1-11-16(20)4-3-5-17(11)22-18(23)15(12(2)21-22)10-13-6-8-14(19)9-7-13/h3-10H,1-2H3
InChIKeyZVNCIGKEQFWBAM-UHFFFAOYSA-N
XLogP5.11
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.23
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-(2,5-dichlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one
CID 1102442
(4Z)-4-benzylidene-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 6116222
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
(4Z)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)-5-methylpyrazol-3-one
CID 6282206
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 5400944
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688
2-(2-chlorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1307403
(4E)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 50872698
2-(3-chlorophenyl)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazol-3-one
CID 5172098
4-benzylidene-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 171480666
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1068746
(4E)-2-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-5-methylpyrazol-3-one
CID 21214116

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylphenyl)-4-[(4-chlorophenyl)methylidene]-5-methylpyrazol-3-one?
The IUPAC name of 2-(3-chloro-2-methylphenyl)-4-[(4-chlorophenyl)methylidene]-5-methylpyrazol-3-one (CID 839737) is 2-(3-chloro-2-methylphenyl)-4-[(4-chlorophenyl)methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for 2-(3-chloro-2-methylphenyl)-4-[(4-chlorophenyl)methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for 2-(3-chloro-2-methylphenyl)-4-[(4-chlorophenyl)methylidene]-5-methylpyrazol-3-one is CC1=NN(c2cccc(Cl)c2C)C(=O)C1=Cc1ccc(Cl)cc1.
What is the InChIKey of 2-(3-chloro-2-methylphenyl)-4-[(4-chlorophenyl)methylidene]-5-methylpyrazol-3-one?
The InChIKey is ZVNCIGKEQFWBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O/c1-11-16(20)4-3-5-17(11)22-18(23)15(12(2)21-22)10-13-6-8-14(19)9-7-13/h3-10H,1-2H3.
What are the key properties of 2-(3-chloro-2-methylphenyl)-4-[(4-chlorophenyl)methylidene]-5-methylpyrazol-3-one?
2-(3-chloro-2-methylphenyl)-4-[(4-chlorophenyl)methylidene]-5-methylpyrazol-3-one has a molecular weight of 345.23 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylphenyl)-4-[(4-chlorophenyl)methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 839737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).