methyl 1-(3-methoxypropyl)indazole-3-carboxylate

C13H16N2O3 — CID 68501253

IUPACmethyl 1-(3-methoxypropyl)indazole-3-carboxylate
SMILESCOCCCn1nc(C(=O)OC)c2ccccc21
InChIInChI=1S/C13H16N2O3/c1-17-9-5-8-15-11-7-4-3-6-10(11)12(14-15)13(16)18-2/h3-4,6-7H,5,8-9H2,1-2H3
InChIKeyDFNCPIPWDKFABC-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.86
Rot. Bonds5

About methyl 1-(3-methoxypropyl)indazole-3-carboxylate

methyl 1-(3-methoxypropyl)indazole-3-carboxylate (PubChem CID 68501253) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 1-(3-methoxypropyl)indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methoxypropyl)indazole-3-carboxylate
PubChem CID68501253
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl 1-(3-methoxypropyl)indazole-3-carboxylate
SMILESCOCCCn1nc(C(=O)OC)c2ccccc21
InChIInChI=1S/C13H16N2O3/c1-17-9-5-8-15-11-7-4-3-6-10(11)12(14-15)13(16)18-2/h3-4,6-7H,5,8-9H2,1-2H3
InChIKeyDFNCPIPWDKFABC-UHFFFAOYSA-N
XLogP1.86
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 1-(3-methoxypropyl)indazole-3-carboxylate?
The IUPAC name of methyl 1-(3-methoxypropyl)indazole-3-carboxylate (CID 68501253) is methyl 1-(3-methoxypropyl)indazole-3-carboxylate.
What is the SMILES notation for methyl 1-(3-methoxypropyl)indazole-3-carboxylate?
The canonical SMILES for methyl 1-(3-methoxypropyl)indazole-3-carboxylate is COCCCn1nc(C(=O)OC)c2ccccc21.
What is the InChIKey of methyl 1-(3-methoxypropyl)indazole-3-carboxylate?
The InChIKey is DFNCPIPWDKFABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-17-9-5-8-15-11-7-4-3-6-10(11)12(14-15)13(16)18-2/h3-4,6-7H,5,8-9H2,1-2H3.
What are the key properties of methyl 1-(3-methoxypropyl)indazole-3-carboxylate?
methyl 1-(3-methoxypropyl)indazole-3-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methoxypropyl)indazole-3-carboxylate is sourced from PubChem (CID 68501253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).