(2Z)-5-chloro-2-[(2-methylpyrazol-3-yl)methylidene]-3H-inden-1-one

C14H11ClN2O — CID 86771430

IUPAC(2Z)-5-chloro-2-[(2-methylpyrazol-3-yl)methylidene]-3H-inden-1-one
SMILESCn1nccc1/C=C1/Cc2cc(Cl)ccc2C1=O
InChIInChI=1S/C14H11ClN2O/c1-17-12(4-5-16-17)8-10-6-9-7-11(15)2-3-13(9)14(10)18/h2-5,7-8H,6H2,1H3/b10-8-
InChIKeyWMKNPVAEMQSDQJ-NTMALXAHSA-N
MW258.71 g/mol
LogP2.90
Rot. Bonds1

About (2Z)-5-chloro-2-[(2-methylpyrazol-3-yl)methylidene]-3H-inden-1-one

(2Z)-5-chloro-2-[(2-methylpyrazol-3-yl)methylidene]-3H-inden-1-one (PubChem CID 86771430) has the molecular formula C14H11ClN2O and a molecular weight of 258.71 g/mol. Its IUPAC name is (2Z)-5-chloro-2-[(2-methylpyrazol-3-yl)methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2Z)-5-chloro-2-[(2-methylpyrazol-3-yl)methylidene]-3H-inden-1-one
PubChem CID86771430
Molecular FormulaC14H11ClN2O
Molecular Weight258.71 g/mol
Exact Mass258.06
IUPAC Name(2Z)-5-chloro-2-[(2-methylpyrazol-3-yl)methylidene]-3H-inden-1-one
SMILESCn1nccc1/C=C1/Cc2cc(Cl)ccc2C1=O
InChIInChI=1S/C14H11ClN2O/c1-17-12(4-5-16-17)8-10-6-9-7-11(15)2-3-13(9)14(10)18/h2-5,7-8H,6H2,1H3/b10-8-
InChIKeyWMKNPVAEMQSDQJ-NTMALXAHSA-N
XLogP2.90
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2Z)-5-chloro-2-[(2-methylpyrazol-3-yl)methylidene]-3H-inden-1-one?
The IUPAC name of (2Z)-5-chloro-2-[(2-methylpyrazol-3-yl)methylidene]-3H-inden-1-one (CID 86771430) is (2Z)-5-chloro-2-[(2-methylpyrazol-3-yl)methylidene]-3H-inden-1-one.
What is the SMILES notation for (2Z)-5-chloro-2-[(2-methylpyrazol-3-yl)methylidene]-3H-inden-1-one?
The canonical SMILES for (2Z)-5-chloro-2-[(2-methylpyrazol-3-yl)methylidene]-3H-inden-1-one is Cn1nccc1/C=C1/Cc2cc(Cl)ccc2C1=O.
What is the InChIKey of (2Z)-5-chloro-2-[(2-methylpyrazol-3-yl)methylidene]-3H-inden-1-one?
The InChIKey is WMKNPVAEMQSDQJ-NTMALXAHSA-N. The full InChI is InChI=1S/C14H11ClN2O/c1-17-12(4-5-16-17)8-10-6-9-7-11(15)2-3-13(9)14(10)18/h2-5,7-8H,6H2,1H3/b10-8-.
What are the key properties of (2Z)-5-chloro-2-[(2-methylpyrazol-3-yl)methylidene]-3H-inden-1-one?
(2Z)-5-chloro-2-[(2-methylpyrazol-3-yl)methylidene]-3H-inden-1-one has a molecular weight of 258.71 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-chloro-2-[(2-methylpyrazol-3-yl)methylidene]-3H-inden-1-one is sourced from PubChem (CID 86771430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).