(4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-naphthalen-2-ylpyrazol-3-one

C21H14Cl2N2O — CID 7827599

IUPAC(4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-naphthalen-2-ylpyrazol-3-one
SMILESCC1=NN(c2ccc3ccccc3c2)C(=O)/C1=C\c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H14Cl2N2O/c1-13-19(11-16-6-8-17(22)12-20(16)23)21(26)25(24-13)18-9-7-14-4-2-3-5-15(14)10-18/h2-12H,1H3/b19-11-
InChIKeySYBMITZDXQVOAT-ODLFYWEKSA-N
MW381.26 g/mol
LogP5.95
Rot. Bonds2

About (4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-naphthalen-2-ylpyrazol-3-one

(4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-naphthalen-2-ylpyrazol-3-one (PubChem CID 7827599) has the molecular formula C21H14Cl2N2O and a molecular weight of 381.26 g/mol. Its IUPAC name is (4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-naphthalen-2-ylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-naphthalen-2-ylpyrazol-3-one
PubChem CID7827599
Molecular FormulaC21H14Cl2N2O
Molecular Weight381.26 g/mol
Exact Mass380.05
IUPAC Name(4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-naphthalen-2-ylpyrazol-3-one
SMILESCC1=NN(c2ccc3ccccc3c2)C(=O)/C1=C\c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H14Cl2N2O/c1-13-19(11-16-6-8-17(22)12-20(16)23)21(26)25(24-13)18-9-7-14-4-2-3-5-15(14)10-18/h2-12H,1H3/b19-11-
InChIKeySYBMITZDXQVOAT-ODLFYWEKSA-N
XLogP5.95
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.26
LogP ≤ 55.95
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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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-naphthalen-2-ylpyrazol-3-one?
The IUPAC name of (4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-naphthalen-2-ylpyrazol-3-one (CID 7827599) is (4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-naphthalen-2-ylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-naphthalen-2-ylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-naphthalen-2-ylpyrazol-3-one is CC1=NN(c2ccc3ccccc3c2)C(=O)/C1=C\c1ccc(Cl)cc1Cl.
What is the InChIKey of (4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-naphthalen-2-ylpyrazol-3-one?
The InChIKey is SYBMITZDXQVOAT-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H14Cl2N2O/c1-13-19(11-16-6-8-17(22)12-20(16)23)21(26)25(24-13)18-9-7-14-4-2-3-5-15(14)10-18/h2-12H,1H3/b19-11-.
What are the key properties of (4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-naphthalen-2-ylpyrazol-3-one?
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-naphthalen-2-ylpyrazol-3-one has a molecular weight of 381.26 g/mol, XLogP of 5.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-naphthalen-2-ylpyrazol-3-one is sourced from PubChem (CID 7827599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).