2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one

C19H12Cl2N2O — CID 123825357

IUPAC2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one
SMILESO=C1C(=Cc2cc(-c3ccc(Cl)c(Cl)c3)n[nH]2)Cc2ccccc21
InChIInChI=1S/C19H12Cl2N2O/c20-16-6-5-12(9-17(16)21)18-10-14(22-23-18)8-13-7-11-3-1-2-4-15(11)19(13)24/h1-6,8-10H,7H2,(H,22,23)
InChIKeyKNGWDTQCYPASJD-UHFFFAOYSA-N
MW355.22 g/mol
LogP5.21
Rot. Bonds2

About 2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one

2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one (PubChem CID 123825357) has the molecular formula C19H12Cl2N2O and a molecular weight of 355.22 g/mol. Its IUPAC name is 2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one
PubChem CID123825357
Molecular FormulaC19H12Cl2N2O
Molecular Weight355.22 g/mol
Exact Mass354.03
IUPAC Name2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one
SMILESO=C1C(=Cc2cc(-c3ccc(Cl)c(Cl)c3)n[nH]2)Cc2ccccc21
InChIInChI=1S/C19H12Cl2N2O/c20-16-6-5-12(9-17(16)21)18-10-14(22-23-18)8-13-7-11-3-1-2-4-15(11)19(13)24/h1-6,8-10H,7H2,(H,22,23)
InChIKeyKNGWDTQCYPASJD-UHFFFAOYSA-N
XLogP5.21
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.22
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one?
The IUPAC name of 2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one (CID 123825357) is 2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one.
What is the SMILES notation for 2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one?
The canonical SMILES for 2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one is O=C1C(=Cc2cc(-c3ccc(Cl)c(Cl)c3)n[nH]2)Cc2ccccc21.
What is the InChIKey of 2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one?
The InChIKey is KNGWDTQCYPASJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N2O/c20-16-6-5-12(9-17(16)21)18-10-14(22-23-18)8-13-7-11-3-1-2-4-15(11)19(13)24/h1-6,8-10H,7H2,(H,22,23).
What are the key properties of 2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one?
2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one has a molecular weight of 355.22 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one is sourced from PubChem (CID 123825357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).