methyl 1-pentylindazole-4-carboxylate

C14H18N2O2 — CID 90379283

IUPACmethyl 1-pentylindazole-4-carboxylate
SMILESCCCCCn1ncc2c(C(=O)OC)cccc21
InChIInChI=1S/C14H18N2O2/c1-3-4-5-9-16-13-8-6-7-11(14(17)18-2)12(13)10-15-16/h6-8,10H,3-5,9H2,1-2H3
InChIKeyLOTXXIHJIAXLQZ-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.01
Rot. Bonds5

About methyl 1-pentylindazole-4-carboxylate

methyl 1-pentylindazole-4-carboxylate (PubChem CID 90379283) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl 1-pentylindazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-pentylindazole-4-carboxylate
PubChem CID90379283
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Namemethyl 1-pentylindazole-4-carboxylate
SMILESCCCCCn1ncc2c(C(=O)OC)cccc21
InChIInChI=1S/C14H18N2O2/c1-3-4-5-9-16-13-8-6-7-11(14(17)18-2)12(13)10-15-16/h6-8,10H,3-5,9H2,1-2H3
InChIKeyLOTXXIHJIAXLQZ-UHFFFAOYSA-N
XLogP3.01
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-pentylindazole-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-pentylindazole-4-carboxylate?
The IUPAC name of methyl 1-pentylindazole-4-carboxylate (CID 90379283) is methyl 1-pentylindazole-4-carboxylate.
What is the SMILES notation for methyl 1-pentylindazole-4-carboxylate?
The canonical SMILES for methyl 1-pentylindazole-4-carboxylate is CCCCCn1ncc2c(C(=O)OC)cccc21.
What is the InChIKey of methyl 1-pentylindazole-4-carboxylate?
The InChIKey is LOTXXIHJIAXLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-3-4-5-9-16-13-8-6-7-11(14(17)18-2)12(13)10-15-16/h6-8,10H,3-5,9H2,1-2H3.
What are the key properties of methyl 1-pentylindazole-4-carboxylate?
methyl 1-pentylindazole-4-carboxylate has a molecular weight of 246.31 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-pentylindazole-4-carboxylate is sourced from PubChem (CID 90379283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).