1-pentyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid

C13H20N2O2 — CID 70376564

IUPAC1-pentyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid
SMILESCCCCCn1ncc2c1CCC(C(=O)O)C2
InChIInChI=1S/C13H20N2O2/c1-2-3-4-7-15-12-6-5-10(13(16)17)8-11(12)9-14-15/h9-10H,2-8H2,1H3,(H,16,17)
InChIKeyLKDSIGUVUKNEAG-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.26
Rot. Bonds5

About 1-pentyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid

1-pentyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid (PubChem CID 70376564) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-pentyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid.

Molecular Properties

Compound Name1-pentyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid
PubChem CID70376564
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-pentyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid
SMILESCCCCCn1ncc2c1CCC(C(=O)O)C2
InChIInChI=1S/C13H20N2O2/c1-2-3-4-7-15-12-6-5-10(13(16)17)8-11(12)9-14-15/h9-10H,2-8H2,1H3,(H,16,17)
InChIKeyLKDSIGUVUKNEAG-UHFFFAOYSA-N
XLogP2.26
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-pentyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid?
The IUPAC name of 1-pentyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid (CID 70376564) is 1-pentyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid.
What is the SMILES notation for 1-pentyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid?
The canonical SMILES for 1-pentyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid is CCCCCn1ncc2c1CCC(C(=O)O)C2.
What is the InChIKey of 1-pentyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid?
The InChIKey is LKDSIGUVUKNEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-2-3-4-7-15-12-6-5-10(13(16)17)8-11(12)9-14-15/h9-10H,2-8H2,1H3,(H,16,17).
What are the key properties of 1-pentyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid?
1-pentyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid has a molecular weight of 236.31 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid is sourced from PubChem (CID 70376564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).