5-(3-oxoprop-1-enyl)-1H-indazole-3-carboxylic acid

C11H8N2O3 — CID 169459751

IUPAC5-(3-oxoprop-1-enyl)-1H-indazole-3-carboxylic acid
SMILESO=CC=Cc1ccc2[nH]nc(C(=O)O)c2c1
InChIInChI=1S/C11H8N2O3/c14-5-1-2-7-3-4-9-8(6-7)10(11(15)16)13-12-9/h1-6H,(H,12,13)(H,15,16)
InChIKeyWQHGLOUYCNTBPH-UHFFFAOYSA-N
MW216.20 g/mol
LogP1.47
Rot. Bonds3

About 5-(3-oxoprop-1-enyl)-1H-indazole-3-carboxylic acid

5-(3-oxoprop-1-enyl)-1H-indazole-3-carboxylic acid (PubChem CID 169459751) has the molecular formula C11H8N2O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is 5-(3-oxoprop-1-enyl)-1H-indazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-oxoprop-1-enyl)-1H-indazole-3-carboxylic acid
PubChem CID169459751
Molecular FormulaC11H8N2O3
Molecular Weight216.20 g/mol
Exact Mass216.05
IUPAC Name5-(3-oxoprop-1-enyl)-1H-indazole-3-carboxylic acid
SMILESO=CC=Cc1ccc2[nH]nc(C(=O)O)c2c1
InChIInChI=1S/C11H8N2O3/c14-5-1-2-7-3-4-9-8(6-7)10(11(15)16)13-12-9/h1-6H,(H,12,13)(H,15,16)
InChIKeyWQHGLOUYCNTBPH-UHFFFAOYSA-N
XLogP1.47
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-1H-indazole-5-carbaldehyde
CID 169168282
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1H-indazole-3-carboxylic acid
CID 170491252
5-sulfamoyl-1H-indazole-3-carboxylic acid
CID 119086499
5-(difluoromethoxy)-1H-indazole-3-carboxylic acid;5-(difluoromethoxy)-3-iodo-2H-indazole
CID 157399877
3-(methylcarbamoyl)-1H-indazole-5-carboxylic acid
CID 70896144
6-phenyl-1H-indazole-3-carboxylic acid
CID 74892779
(E)-3-(4-amino-3-hydroxyphenyl)prop-2-enal
CID 11286642
5-[(4-methoxyphenyl)methylamino]-1H-indazole-3-carboxylic acid
CID 167800698
3-(ethylcarbamoyl)-1H-indazole-5-carboxylic acid
CID 70896193
6-methylsulfonyl-1H-indazole-3-carboxylic acid
CID 170653132
6-(4-iodophenyl)-1H-indazole-3-carboxylic acid
CID 70882113
7-chlorobicyclo[4.1.0]hepta-1,3,5-triene;1H-indazole-3-carboxylic acid
CID 21162316

Frequently Asked Questions

What is the IUPAC name of 5-(3-oxoprop-1-enyl)-1H-indazole-3-carboxylic acid?
The IUPAC name of 5-(3-oxoprop-1-enyl)-1H-indazole-3-carboxylic acid (CID 169459751) is 5-(3-oxoprop-1-enyl)-1H-indazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-oxoprop-1-enyl)-1H-indazole-3-carboxylic acid?
The canonical SMILES for 5-(3-oxoprop-1-enyl)-1H-indazole-3-carboxylic acid is O=CC=Cc1ccc2[nH]nc(C(=O)O)c2c1.
What is the InChIKey of 5-(3-oxoprop-1-enyl)-1H-indazole-3-carboxylic acid?
The InChIKey is WQHGLOUYCNTBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3/c14-5-1-2-7-3-4-9-8(6-7)10(11(15)16)13-12-9/h1-6H,(H,12,13)(H,15,16).
What are the key properties of 5-(3-oxoprop-1-enyl)-1H-indazole-3-carboxylic acid?
5-(3-oxoprop-1-enyl)-1H-indazole-3-carboxylic acid has a molecular weight of 216.20 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-oxoprop-1-enyl)-1H-indazole-3-carboxylic acid is sourced from PubChem (CID 169459751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).