1-benzyl-5-nitro-3-(3-piperidin-1-ylpropoxy)indazole;hydrochloride

C22H27ClN4O3 — CID 162669687

IUPAC1-benzyl-5-nitro-3-(3-piperidin-1-ylpropoxy)indazole;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2c(c1)c(OCCCN1CCCCC1)nn2Cc1ccccc1
InChIInChI=1S/C22H26N4O3.ClH/c27-26(28)19-10-11-21-20(16-19)22(23-25(21)17-18-8-3-1-4-9-18)29-15-7-14-24-12-5-2-6-13-24;/h1,3-4,8-11,16H,2,5-7,12-15,17H2;1H
InChIKeySVKFPDMGYUCODU-UHFFFAOYSA-N
MW430.94 g/mol
LogP4.67
Rot. Bonds8

About 1-benzyl-5-nitro-3-(3-piperidin-1-ylpropoxy)indazole;hydrochloride

1-benzyl-5-nitro-3-(3-piperidin-1-ylpropoxy)indazole;hydrochloride (PubChem CID 162669687) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is 1-benzyl-5-nitro-3-(3-piperidin-1-ylpropoxy)indazole;hydrochloride.

Molecular Properties

Compound Name1-benzyl-5-nitro-3-(3-piperidin-1-ylpropoxy)indazole;hydrochloride
PubChem CID162669687
Molecular FormulaC22H27ClN4O3
Molecular Weight430.94 g/mol
Exact Mass430.18
IUPAC Name1-benzyl-5-nitro-3-(3-piperidin-1-ylpropoxy)indazole;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2c(c1)c(OCCCN1CCCCC1)nn2Cc1ccccc1
InChIInChI=1S/C22H26N4O3.ClH/c27-26(28)19-10-11-21-20(16-19)22(23-25(21)17-18-8-3-1-4-9-18)29-15-7-14-24-12-5-2-6-13-24;/h1,3-4,8-11,16H,2,5-7,12-15,17H2;1H
InChIKeySVKFPDMGYUCODU-UHFFFAOYSA-N
XLogP4.67
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-nitro-3-(3-piperidin-1-ylpropoxy)indazole;hydrochloride?
The IUPAC name of 1-benzyl-5-nitro-3-(3-piperidin-1-ylpropoxy)indazole;hydrochloride (CID 162669687) is 1-benzyl-5-nitro-3-(3-piperidin-1-ylpropoxy)indazole;hydrochloride.
What is the SMILES notation for 1-benzyl-5-nitro-3-(3-piperidin-1-ylpropoxy)indazole;hydrochloride?
The canonical SMILES for 1-benzyl-5-nitro-3-(3-piperidin-1-ylpropoxy)indazole;hydrochloride is Cl.O=[N+]([O-])c1ccc2c(c1)c(OCCCN1CCCCC1)nn2Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-nitro-3-(3-piperidin-1-ylpropoxy)indazole;hydrochloride?
The InChIKey is SVKFPDMGYUCODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3.ClH/c27-26(28)19-10-11-21-20(16-19)22(23-25(21)17-18-8-3-1-4-9-18)29-15-7-14-24-12-5-2-6-13-24;/h1,3-4,8-11,16H,2,5-7,12-15,17H2;1H.
What are the key properties of 1-benzyl-5-nitro-3-(3-piperidin-1-ylpropoxy)indazole;hydrochloride?
1-benzyl-5-nitro-3-(3-piperidin-1-ylpropoxy)indazole;hydrochloride has a molecular weight of 430.94 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-nitro-3-(3-piperidin-1-ylpropoxy)indazole;hydrochloride is sourced from PubChem (CID 162669687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).