1-benzyl-3-(3-chloropropoxy)indazole;hydrochloride

C17H18Cl2N2O — CID 71371657

IUPAC1-benzyl-3-(3-chloropropoxy)indazole;hydrochloride
SMILESCl.ClCCCOc1nn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C17H17ClN2O.ClH/c18-11-6-12-21-17-15-9-4-5-10-16(15)20(19-17)13-14-7-2-1-3-8-14;/h1-5,7-10H,6,11-13H2;1H
InChIKeyDTDRRIXOQKXJJE-UHFFFAOYSA-N
MW337.25 g/mol
LogP4.51
Rot. Bonds6

About 1-benzyl-3-(3-chloropropoxy)indazole;hydrochloride

1-benzyl-3-(3-chloropropoxy)indazole;hydrochloride (PubChem CID 71371657) has the molecular formula C17H18Cl2N2O and a molecular weight of 337.25 g/mol. Its IUPAC name is 1-benzyl-3-(3-chloropropoxy)indazole;hydrochloride.

Molecular Properties

Compound Name1-benzyl-3-(3-chloropropoxy)indazole;hydrochloride
PubChem CID71371657
Molecular FormulaC17H18Cl2N2O
Molecular Weight337.25 g/mol
Exact Mass336.08
IUPAC Name1-benzyl-3-(3-chloropropoxy)indazole;hydrochloride
SMILESCl.ClCCCOc1nn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C17H17ClN2O.ClH/c18-11-6-12-21-17-15-9-4-5-10-16(15)20(19-17)13-14-7-2-1-3-8-14;/h1-5,7-10H,6,11-13H2;1H
InChIKeyDTDRRIXOQKXJJE-UHFFFAOYSA-N
XLogP4.51
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-chloropropoxy)indazole;hydrochloride?
The IUPAC name of 1-benzyl-3-(3-chloropropoxy)indazole;hydrochloride (CID 71371657) is 1-benzyl-3-(3-chloropropoxy)indazole;hydrochloride.
What is the SMILES notation for 1-benzyl-3-(3-chloropropoxy)indazole;hydrochloride?
The canonical SMILES for 1-benzyl-3-(3-chloropropoxy)indazole;hydrochloride is Cl.ClCCCOc1nn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 1-benzyl-3-(3-chloropropoxy)indazole;hydrochloride?
The InChIKey is DTDRRIXOQKXJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O.ClH/c18-11-6-12-21-17-15-9-4-5-10-16(15)20(19-17)13-14-7-2-1-3-8-14;/h1-5,7-10H,6,11-13H2;1H.
What are the key properties of 1-benzyl-3-(3-chloropropoxy)indazole;hydrochloride?
1-benzyl-3-(3-chloropropoxy)indazole;hydrochloride has a molecular weight of 337.25 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-chloropropoxy)indazole;hydrochloride is sourced from PubChem (CID 71371657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).