(3Z)-5-chloro-3-[(E)-1H-pyrazol-5-ylmethylidenehydrazinylidene]-1H-indol-2-one

C12H8ClN5O — CID 171349894

IUPAC(3Z)-5-chloro-3-[(E)-1H-pyrazol-5-ylmethylidenehydrazinylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(Cl)cc2/C1=N/N=C/c1ccn[nH]1
InChIInChI=1S/C12H8ClN5O/c13-7-1-2-10-9(5-7)11(12(19)16-10)18-15-6-8-3-4-14-17-8/h1-6H,(H,14,17)(H,16,18,19)/b15-6+
InChIKeyUKNITKDFOBUDFE-GIDUJCDVSA-N
MW273.68 g/mol
LogP1.84
Rot. Bonds2

About (3Z)-5-chloro-3-[(E)-1H-pyrazol-5-ylmethylidenehydrazinylidene]-1H-indol-2-one

(3Z)-5-chloro-3-[(E)-1H-pyrazol-5-ylmethylidenehydrazinylidene]-1H-indol-2-one (PubChem CID 171349894) has the molecular formula C12H8ClN5O and a molecular weight of 273.68 g/mol. Its IUPAC name is (3Z)-5-chloro-3-[(E)-1H-pyrazol-5-ylmethylidenehydrazinylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-chloro-3-[(E)-1H-pyrazol-5-ylmethylidenehydrazinylidene]-1H-indol-2-one
PubChem CID171349894
Molecular FormulaC12H8ClN5O
Molecular Weight273.68 g/mol
Exact Mass273.04
IUPAC Name(3Z)-5-chloro-3-[(E)-1H-pyrazol-5-ylmethylidenehydrazinylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(Cl)cc2/C1=N/N=C/c1ccn[nH]1
InChIInChI=1S/C12H8ClN5O/c13-7-1-2-10-9(5-7)11(12(19)16-10)18-15-6-8-3-4-14-17-8/h1-6H,(H,14,17)(H,16,18,19)/b15-6+
InChIKeyUKNITKDFOBUDFE-GIDUJCDVSA-N
XLogP1.84
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.68
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-chloro-3-[(E)-1H-pyrazol-5-ylmethylidenehydrazinylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-chloro-3-[(E)-1H-pyrazol-5-ylmethylidenehydrazinylidene]-1H-indol-2-one (CID 171349894) is (3Z)-5-chloro-3-[(E)-1H-pyrazol-5-ylmethylidenehydrazinylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-chloro-3-[(E)-1H-pyrazol-5-ylmethylidenehydrazinylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-chloro-3-[(E)-1H-pyrazol-5-ylmethylidenehydrazinylidene]-1H-indol-2-one is O=C1Nc2ccc(Cl)cc2/C1=N/N=C/c1ccn[nH]1.
What is the InChIKey of (3Z)-5-chloro-3-[(E)-1H-pyrazol-5-ylmethylidenehydrazinylidene]-1H-indol-2-one?
The InChIKey is UKNITKDFOBUDFE-GIDUJCDVSA-N. The full InChI is InChI=1S/C12H8ClN5O/c13-7-1-2-10-9(5-7)11(12(19)16-10)18-15-6-8-3-4-14-17-8/h1-6H,(H,14,17)(H,16,18,19)/b15-6+.
What are the key properties of (3Z)-5-chloro-3-[(E)-1H-pyrazol-5-ylmethylidenehydrazinylidene]-1H-indol-2-one?
(3Z)-5-chloro-3-[(E)-1H-pyrazol-5-ylmethylidenehydrazinylidene]-1H-indol-2-one has a molecular weight of 273.68 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-chloro-3-[(E)-1H-pyrazol-5-ylmethylidenehydrazinylidene]-1H-indol-2-one is sourced from PubChem (CID 171349894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).