3-methoxy-5-nitro-1-[2-(2-piperidin-1-ylethoxy)ethyl]indazole;hydrochloride

C17H25ClN4O4 — CID 44582972

IUPAC3-methoxy-5-nitro-1-[2-(2-piperidin-1-ylethoxy)ethyl]indazole;hydrochloride
SMILESCOc1nn(CCOCCN2CCCCC2)c2ccc([N+](=O)[O-])cc12.Cl
InChIInChI=1S/C17H24N4O4.ClH/c1-24-17-15-13-14(21(22)23)5-6-16(15)20(18-17)10-12-25-11-9-19-7-3-2-4-8-19;/h5-6,13H,2-4,7-12H2,1H3;1H
InChIKeyWGOSMPNXBCEKGK-UHFFFAOYSA-N
MW384.86 g/mol
LogP2.88
Rot. Bonds8

About 3-methoxy-5-nitro-1-[2-(2-piperidin-1-ylethoxy)ethyl]indazole;hydrochloride

3-methoxy-5-nitro-1-[2-(2-piperidin-1-ylethoxy)ethyl]indazole;hydrochloride (PubChem CID 44582972) has the molecular formula C17H25ClN4O4 and a molecular weight of 384.86 g/mol. Its IUPAC name is 3-methoxy-5-nitro-1-[2-(2-piperidin-1-ylethoxy)ethyl]indazole;hydrochloride.

Molecular Properties

Compound Name3-methoxy-5-nitro-1-[2-(2-piperidin-1-ylethoxy)ethyl]indazole;hydrochloride
PubChem CID44582972
Molecular FormulaC17H25ClN4O4
Molecular Weight384.86 g/mol
Exact Mass384.16
IUPAC Name3-methoxy-5-nitro-1-[2-(2-piperidin-1-ylethoxy)ethyl]indazole;hydrochloride
SMILESCOc1nn(CCOCCN2CCCCC2)c2ccc([N+](=O)[O-])cc12.Cl
InChIInChI=1S/C17H24N4O4.ClH/c1-24-17-15-13-14(21(22)23)5-6-16(15)20(18-17)10-12-25-11-9-19-7-3-2-4-8-19;/h5-6,13H,2-4,7-12H2,1H3;1H
InChIKeyWGOSMPNXBCEKGK-UHFFFAOYSA-N
XLogP2.88
TPSA82.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-methoxy-5-nitro-1-[2-(2-piperidin-1-ylethoxy)ethyl]indazole;hydrochloride?
The IUPAC name of 3-methoxy-5-nitro-1-[2-(2-piperidin-1-ylethoxy)ethyl]indazole;hydrochloride (CID 44582972) is 3-methoxy-5-nitro-1-[2-(2-piperidin-1-ylethoxy)ethyl]indazole;hydrochloride.
What is the SMILES notation for 3-methoxy-5-nitro-1-[2-(2-piperidin-1-ylethoxy)ethyl]indazole;hydrochloride?
The canonical SMILES for 3-methoxy-5-nitro-1-[2-(2-piperidin-1-ylethoxy)ethyl]indazole;hydrochloride is COc1nn(CCOCCN2CCCCC2)c2ccc([N+](=O)[O-])cc12.Cl.
What is the InChIKey of 3-methoxy-5-nitro-1-[2-(2-piperidin-1-ylethoxy)ethyl]indazole;hydrochloride?
The InChIKey is WGOSMPNXBCEKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4.ClH/c1-24-17-15-13-14(21(22)23)5-6-16(15)20(18-17)10-12-25-11-9-19-7-3-2-4-8-19;/h5-6,13H,2-4,7-12H2,1H3;1H.
What are the key properties of 3-methoxy-5-nitro-1-[2-(2-piperidin-1-ylethoxy)ethyl]indazole;hydrochloride?
3-methoxy-5-nitro-1-[2-(2-piperidin-1-ylethoxy)ethyl]indazole;hydrochloride has a molecular weight of 384.86 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-nitro-1-[2-(2-piperidin-1-ylethoxy)ethyl]indazole;hydrochloride is sourced from PubChem (CID 44582972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).