4-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-isocyano-2-phenylpyrazol-3-one

C17H9Cl2N3O2 — CID 136651103

IUPAC4-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-isocyano-2-phenylpyrazol-3-one
SMILES[C-]#[N+]C1=NN(c2ccccc2)C(=O)C1=Cc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C17H9Cl2N3O2/c1-20-16-12(7-10-8-13(18)15(23)14(19)9-10)17(24)22(21-16)11-5-3-2-4-6-11/h2-9,23H
InChIKeyCSJKMKHRPJHFAR-UHFFFAOYSA-N
MW358.18 g/mol
LogP4.36
Rot. Bonds2

About 4-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-isocyano-2-phenylpyrazol-3-one

4-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-isocyano-2-phenylpyrazol-3-one (PubChem CID 136651103) has the molecular formula C17H9Cl2N3O2 and a molecular weight of 358.18 g/mol. Its IUPAC name is 4-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-isocyano-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-isocyano-2-phenylpyrazol-3-one
PubChem CID136651103
Molecular FormulaC17H9Cl2N3O2
Molecular Weight358.18 g/mol
Exact Mass357.01
IUPAC Name4-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-isocyano-2-phenylpyrazol-3-one
SMILES[C-]#[N+]C1=NN(c2ccccc2)C(=O)C1=Cc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C17H9Cl2N3O2/c1-20-16-12(7-10-8-13(18)15(23)14(19)9-10)17(24)22(21-16)11-5-3-2-4-6-11/h2-9,23H
InChIKeyCSJKMKHRPJHFAR-UHFFFAOYSA-N
XLogP4.36
TPSA57.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 54.36
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-isocyano-2-phenylpyrazol-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

Related Compounds

4-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1324465
(4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 137086153
4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3580926
(5E)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126052456
(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 135754554
2-hydroxy-4-[2-[4-[6-[(3-isocyano-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethenyl]benzoic acid
CID 76574408
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
5-tert-butyl-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenylpyrazol-3-one
CID 5103168
(4E)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-chlorophenyl)-5-methylpyrazol-3-one
CID 135810486
(4Z)-4-[(3-chloro-4-hydroxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6298149
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1047386
(4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 135603200

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-isocyano-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-isocyano-2-phenylpyrazol-3-one (CID 136651103) is 4-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-isocyano-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-isocyano-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-isocyano-2-phenylpyrazol-3-one is [C-]#[N+]C1=NN(c2ccccc2)C(=O)C1=Cc1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 4-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-isocyano-2-phenylpyrazol-3-one?
The InChIKey is CSJKMKHRPJHFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl2N3O2/c1-20-16-12(7-10-8-13(18)15(23)14(19)9-10)17(24)22(21-16)11-5-3-2-4-6-11/h2-9,23H.
What are the key properties of 4-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-isocyano-2-phenylpyrazol-3-one?
4-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-isocyano-2-phenylpyrazol-3-one has a molecular weight of 358.18 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-isocyano-2-phenylpyrazol-3-one is sourced from PubChem (CID 136651103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).