(3E)-3-[(4-chloro-1H-pyrazol-5-yl)methylidene]-1H-indol-2-one

C12H8ClN3O — CID 135556690

IUPAC(3E)-3-[(4-chloro-1H-pyrazol-5-yl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C\c1[nH]ncc1Cl
InChIInChI=1S/C12H8ClN3O/c13-9-6-14-16-11(9)5-8-7-3-1-2-4-10(7)15-12(8)17/h1-6H,(H,14,16)(H,15,17)/b8-5+
InChIKeyGWLUGYITWVGWFU-VMPITWQZSA-N
MW245.67 g/mol
LogP2.56
Rot. Bonds1

About (3E)-3-[(4-chloro-1H-pyrazol-5-yl)methylidene]-1H-indol-2-one

(3E)-3-[(4-chloro-1H-pyrazol-5-yl)methylidene]-1H-indol-2-one (PubChem CID 135556690) has the molecular formula C12H8ClN3O and a molecular weight of 245.67 g/mol. Its IUPAC name is (3E)-3-[(4-chloro-1H-pyrazol-5-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(4-chloro-1H-pyrazol-5-yl)methylidene]-1H-indol-2-one
PubChem CID135556690
Molecular FormulaC12H8ClN3O
Molecular Weight245.67 g/mol
Exact Mass245.04
IUPAC Name(3E)-3-[(4-chloro-1H-pyrazol-5-yl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C\c1[nH]ncc1Cl
InChIInChI=1S/C12H8ClN3O/c13-9-6-14-16-11(9)5-8-7-3-1-2-4-10(7)15-12(8)17/h1-6H,(H,14,16)(H,15,17)/b8-5+
InChIKeyGWLUGYITWVGWFU-VMPITWQZSA-N
XLogP2.56
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 52.56
H-Bond Donors ≤ 52
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 (3E)-3-[(4-chloro-1H-pyrazol-5-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[(4-chloro-1H-pyrazol-5-yl)methylidene]-1H-indol-2-one (CID 135556690) is (3E)-3-[(4-chloro-1H-pyrazol-5-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(4-chloro-1H-pyrazol-5-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(4-chloro-1H-pyrazol-5-yl)methylidene]-1H-indol-2-one is O=C1Nc2ccccc2/C1=C\c1[nH]ncc1Cl.
What is the InChIKey of (3E)-3-[(4-chloro-1H-pyrazol-5-yl)methylidene]-1H-indol-2-one?
The InChIKey is GWLUGYITWVGWFU-VMPITWQZSA-N. The full InChI is InChI=1S/C12H8ClN3O/c13-9-6-14-16-11(9)5-8-7-3-1-2-4-10(7)15-12(8)17/h1-6H,(H,14,16)(H,15,17)/b8-5+.
What are the key properties of (3E)-3-[(4-chloro-1H-pyrazol-5-yl)methylidene]-1H-indol-2-one?
(3E)-3-[(4-chloro-1H-pyrazol-5-yl)methylidene]-1H-indol-2-one has a molecular weight of 245.67 g/mol, XLogP of 2.56, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-chloro-1H-pyrazol-5-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 135556690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).