4-pentyl-1H-indazole-3-carboxylic acid

C13H16N2O2 — CID 170458455

IUPAC4-pentyl-1H-indazole-3-carboxylic acid
SMILESCCCCCc1cccc2[nH]nc(C(=O)O)c12
InChIInChI=1S/C13H16N2O2/c1-2-3-4-6-9-7-5-8-10-11(9)12(13(16)17)15-14-10/h5,7-8H,2-4,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyRIINHNLZDKXFDM-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.99
Rot. Bonds5

About 4-pentyl-1H-indazole-3-carboxylic acid

4-pentyl-1H-indazole-3-carboxylic acid (PubChem CID 170458455) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-pentyl-1H-indazole-3-carboxylic acid.

Molecular Properties

Compound Name4-pentyl-1H-indazole-3-carboxylic acid
PubChem CID170458455
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name4-pentyl-1H-indazole-3-carboxylic acid
SMILESCCCCCc1cccc2[nH]nc(C(=O)O)c12
InChIInChI=1S/C13H16N2O2/c1-2-3-4-6-9-7-5-8-10-11(9)12(13(16)17)15-14-10/h5,7-8H,2-4,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyRIINHNLZDKXFDM-UHFFFAOYSA-N
XLogP2.99
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pentyl-1H-indazole-3-carboxylic acid?
The IUPAC name of 4-pentyl-1H-indazole-3-carboxylic acid (CID 170458455) is 4-pentyl-1H-indazole-3-carboxylic acid.
What is the SMILES notation for 4-pentyl-1H-indazole-3-carboxylic acid?
The canonical SMILES for 4-pentyl-1H-indazole-3-carboxylic acid is CCCCCc1cccc2[nH]nc(C(=O)O)c12.
What is the InChIKey of 4-pentyl-1H-indazole-3-carboxylic acid?
The InChIKey is RIINHNLZDKXFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-2-3-4-6-9-7-5-8-10-11(9)12(13(16)17)15-14-10/h5,7-8H,2-4,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-pentyl-1H-indazole-3-carboxylic acid?
4-pentyl-1H-indazole-3-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-1H-indazole-3-carboxylic acid is sourced from PubChem (CID 170458455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).