3-[(E)-(1-methyl-4-oxo-6,7-dihydroindazol-5-ylidene)methyl]benzoic acid

C16H14N2O3 — CID 91648390

IUPAC3-[(E)-(1-methyl-4-oxo-6,7-dihydroindazol-5-ylidene)methyl]benzoic acid
SMILESCn1ncc2c1CC/C(=C\c1cccc(C(=O)O)c1)C2=O
InChIInChI=1S/C16H14N2O3/c1-18-14-6-5-11(15(19)13(14)9-17-18)7-10-3-2-4-12(8-10)16(20)21/h2-4,7-9H,5-6H2,1H3,(H,20,21)/b11-7+
InChIKeySCKFNLCKICXWNU-YRNVUSSQSA-N
MW282.30 g/mol
LogP2.33
Rot. Bonds2

About 3-[(E)-(1-methyl-4-oxo-6,7-dihydroindazol-5-ylidene)methyl]benzoic acid

3-[(E)-(1-methyl-4-oxo-6,7-dihydroindazol-5-ylidene)methyl]benzoic acid (PubChem CID 91648390) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[(E)-(1-methyl-4-oxo-6,7-dihydroindazol-5-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-(1-methyl-4-oxo-6,7-dihydroindazol-5-ylidene)methyl]benzoic acid
PubChem CID91648390
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name3-[(E)-(1-methyl-4-oxo-6,7-dihydroindazol-5-ylidene)methyl]benzoic acid
SMILESCn1ncc2c1CC/C(=C\c1cccc(C(=O)O)c1)C2=O
InChIInChI=1S/C16H14N2O3/c1-18-14-6-5-11(15(19)13(14)9-17-18)7-10-3-2-4-12(8-10)16(20)21/h2-4,7-9H,5-6H2,1H3,(H,20,21)/b11-7+
InChIKeySCKFNLCKICXWNU-YRNVUSSQSA-N
XLogP2.33
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-benzylidene-1-methyl-6,7-dihydroindazol-4-one
CID 47213484
(5E)-5-[(4-fluorophenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one
CID 47037510
5-[(3-hydroxy-4-nitrophenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one
CID 126806005
(5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one
CID 13303059
5-(1-benzothiophen-3-ylmethylidene)-1-methyl-6,7-dihydroindazol-4-one
CID 71940906
(5E)-5-[(2-fluoro-4-thiophen-2-ylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one
CID 75363712
(7E)-7-[(4-methylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid
CID 163214099
(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one
CID 75532252
3-[(E)-2-pyridazin-4-ylethenyl]benzoic acid
CID 86798848
7-[(4-ethylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid
CID 175422917
7-[(4-chlorophenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid
CID 175422904
3-formylbenzoic acid;methanol
CID 142242456

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(1-methyl-4-oxo-6,7-dihydroindazol-5-ylidene)methyl]benzoic acid?
The IUPAC name of 3-[(E)-(1-methyl-4-oxo-6,7-dihydroindazol-5-ylidene)methyl]benzoic acid (CID 91648390) is 3-[(E)-(1-methyl-4-oxo-6,7-dihydroindazol-5-ylidene)methyl]benzoic acid.
What is the SMILES notation for 3-[(E)-(1-methyl-4-oxo-6,7-dihydroindazol-5-ylidene)methyl]benzoic acid?
The canonical SMILES for 3-[(E)-(1-methyl-4-oxo-6,7-dihydroindazol-5-ylidene)methyl]benzoic acid is Cn1ncc2c1CC/C(=C\c1cccc(C(=O)O)c1)C2=O.
What is the InChIKey of 3-[(E)-(1-methyl-4-oxo-6,7-dihydroindazol-5-ylidene)methyl]benzoic acid?
The InChIKey is SCKFNLCKICXWNU-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-18-14-6-5-11(15(19)13(14)9-17-18)7-10-3-2-4-12(8-10)16(20)21/h2-4,7-9H,5-6H2,1H3,(H,20,21)/b11-7+.
What are the key properties of 3-[(E)-(1-methyl-4-oxo-6,7-dihydroindazol-5-ylidene)methyl]benzoic acid?
3-[(E)-(1-methyl-4-oxo-6,7-dihydroindazol-5-ylidene)methyl]benzoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(1-methyl-4-oxo-6,7-dihydroindazol-5-ylidene)methyl]benzoic acid is sourced from PubChem (CID 91648390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).