1-but-3-enylindazole-3-carboxylic acid

C12H12N2O2 — CID 18695576

IUPAC1-but-3-enylindazole-3-carboxylic acid
SMILESC=CCCn1nc(C(=O)O)c2ccccc21
InChIInChI=1S/C12H12N2O2/c1-2-3-8-14-10-7-5-4-6-9(10)11(13-14)12(15)16/h2,4-7H,1,3,8H2,(H,15,16)
InChIKeyFCQXWUVYXFNMAO-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.31
Rot. Bonds4

About 1-but-3-enylindazole-3-carboxylic acid

1-but-3-enylindazole-3-carboxylic acid (PubChem CID 18695576) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-but-3-enylindazole-3-carboxylic acid.

Molecular Properties

Compound Name1-but-3-enylindazole-3-carboxylic acid
PubChem CID18695576
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name1-but-3-enylindazole-3-carboxylic acid
SMILESC=CCCn1nc(C(=O)O)c2ccccc21
InChIInChI=1S/C12H12N2O2/c1-2-3-8-14-10-7-5-4-6-9(10)11(13-14)12(15)16/h2,4-7H,1,3,8H2,(H,15,16)
InChIKeyFCQXWUVYXFNMAO-UHFFFAOYSA-N
XLogP2.31
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-but-3-enylindazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,3,3-trifluoropropyl)indazole-3-carboxylic acid
CID 64566513
1-(5-fluoropentyl)indazole-3-carboxylic acid
CID 102334108
N-methyl-1-pent-4-enylindazole-3-carboxamide
CID 169175669
1-(2-methylprop-2-enyl)indazole-3-carboxylic acid
CID 18695551
3,3-dimethyl-2-(1-pent-4-enylindazole-3-carbonyl)iminobutanoic acid;ethane
CID 169175726
1-[(4-phenylphenyl)methyl]indazole-3-carboxylic acid
CID 11515406
1-(3-methylsulfonylpropyl)indazole-3-carboxylic acid
CID 55158701
1-(2-methylidenebutyl)indazole-3-carboxylic acid
CID 66045729
1-(2-propan-2-ylsulfonylethyl)indazole-3-carboxylic acid
CID 106726410
1-(2-tert-butylsulfonylethyl)indazole-3-carboxylic acid
CID 106726412
1-[3-(2,2,2-trifluoroethoxy)propyl]indazole-3-carboxylic acid
CID 63106484
1-[2-(1-methylpiperidin-2-yl)ethyl]indazole-3-carboxylic acid
CID 107912892

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enylindazole-3-carboxylic acid?
The IUPAC name of 1-but-3-enylindazole-3-carboxylic acid (CID 18695576) is 1-but-3-enylindazole-3-carboxylic acid.
What is the SMILES notation for 1-but-3-enylindazole-3-carboxylic acid?
The canonical SMILES for 1-but-3-enylindazole-3-carboxylic acid is C=CCCn1nc(C(=O)O)c2ccccc21.
What is the InChIKey of 1-but-3-enylindazole-3-carboxylic acid?
The InChIKey is FCQXWUVYXFNMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-2-3-8-14-10-7-5-4-6-9(10)11(13-14)12(15)16/h2,4-7H,1,3,8H2,(H,15,16).
What are the key properties of 1-but-3-enylindazole-3-carboxylic acid?
1-but-3-enylindazole-3-carboxylic acid has a molecular weight of 216.24 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enylindazole-3-carboxylic acid is sourced from PubChem (CID 18695576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).