3-methoxy-5-nitro-1-[2-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]ethyl]indazole

C25H31N5O4 — CID 46703748

IUPAC3-methoxy-5-nitro-1-[2-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]ethyl]indazole
SMILESCOc1nn(CCOCCN2CCN(C/C=C/c3ccccc3)CC2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C25H31N5O4/c1-33-25-23-20-22(30(31)32)9-10-24(23)29(26-25)17-19-34-18-16-28-14-12-27(13-15-28)11-5-8-21-6-3-2-4-7-21/h2-10,20H,11-19H2,1H3/b8-5+
InChIKeyHNGOFMPHFBCIGI-VMPITWQZSA-N
MW465.55 g/mol
LogP3.30
Rot. Bonds11

About 3-methoxy-5-nitro-1-[2-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]ethyl]indazole

3-methoxy-5-nitro-1-[2-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]ethyl]indazole (PubChem CID 46703748) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 3-methoxy-5-nitro-1-[2-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]ethyl]indazole.

Molecular Properties

Compound Name3-methoxy-5-nitro-1-[2-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]ethyl]indazole
PubChem CID46703748
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Name3-methoxy-5-nitro-1-[2-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]ethyl]indazole
SMILESCOc1nn(CCOCCN2CCN(C/C=C/c3ccccc3)CC2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C25H31N5O4/c1-33-25-23-20-22(30(31)32)9-10-24(23)29(26-25)17-19-34-18-16-28-14-12-27(13-15-28)11-5-8-21-6-3-2-4-7-21/h2-10,20H,11-19H2,1H3/b8-5+
InChIKeyHNGOFMPHFBCIGI-VMPITWQZSA-N
XLogP3.30
TPSA85.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]ethyl]indazole?
The IUPAC name of 3-methoxy-5-nitro-1-[2-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]ethyl]indazole (CID 46703748) is 3-methoxy-5-nitro-1-[2-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]ethyl]indazole.
What is the SMILES notation for 3-methoxy-5-nitro-1-[2-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]ethyl]indazole?
The canonical SMILES for 3-methoxy-5-nitro-1-[2-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]ethyl]indazole is COc1nn(CCOCCN2CCN(C/C=C/c3ccccc3)CC2)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 3-methoxy-5-nitro-1-[2-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]ethyl]indazole?
The InChIKey is HNGOFMPHFBCIGI-VMPITWQZSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-33-25-23-20-22(30(31)32)9-10-24(23)29(26-25)17-19-34-18-16-28-14-12-27(13-15-28)11-5-8-21-6-3-2-4-7-21/h2-10,20H,11-19H2,1H3/b8-5+.
What are the key properties of 3-methoxy-5-nitro-1-[2-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]ethyl]indazole?
3-methoxy-5-nitro-1-[2-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]ethyl]indazole has a molecular weight of 465.55 g/mol, XLogP of 3.30, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-nitro-1-[2-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]ethyl]indazole is sourced from PubChem (CID 46703748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).