3-butoxy-1-phenyl-6-(4-piperazin-1-ylphenyl)indazole

C27H30N4O — CID 123968930

IUPAC3-butoxy-1-phenyl-6-(4-piperazin-1-ylphenyl)indazole
SMILESCCCCOc1nn(-c2ccccc2)c2cc(-c3ccc(N4CCNCC4)cc3)ccc12
InChIInChI=1S/C27H30N4O/c1-2-3-19-32-27-25-14-11-22(20-26(25)31(29-27)24-7-5-4-6-8-24)21-9-12-23(13-10-21)30-17-15-28-16-18-30/h4-14,20,28H,2-3,15-19H2,1H3
InChIKeyMOMXDAZBLZNKMT-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.28
Rot. Bonds7

About 3-butoxy-1-phenyl-6-(4-piperazin-1-ylphenyl)indazole

3-butoxy-1-phenyl-6-(4-piperazin-1-ylphenyl)indazole (PubChem CID 123968930) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol. Its IUPAC name is 3-butoxy-1-phenyl-6-(4-piperazin-1-ylphenyl)indazole.

Molecular Properties

Compound Name3-butoxy-1-phenyl-6-(4-piperazin-1-ylphenyl)indazole
PubChem CID123968930
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC Name3-butoxy-1-phenyl-6-(4-piperazin-1-ylphenyl)indazole
SMILESCCCCOc1nn(-c2ccccc2)c2cc(-c3ccc(N4CCNCC4)cc3)ccc12
InChIInChI=1S/C27H30N4O/c1-2-3-19-32-27-25-14-11-22(20-26(25)31(29-27)24-7-5-4-6-8-24)21-9-12-23(13-10-21)30-17-15-28-16-18-30/h4-14,20,28H,2-3,15-19H2,1H3
InChIKeyMOMXDAZBLZNKMT-UHFFFAOYSA-N
XLogP5.28
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.28
H-Bond Donors ≤ 51
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 3-butoxy-1-phenyl-6-(4-piperazin-1-ylphenyl)indazole?
The IUPAC name of 3-butoxy-1-phenyl-6-(4-piperazin-1-ylphenyl)indazole (CID 123968930) is 3-butoxy-1-phenyl-6-(4-piperazin-1-ylphenyl)indazole.
What is the SMILES notation for 3-butoxy-1-phenyl-6-(4-piperazin-1-ylphenyl)indazole?
The canonical SMILES for 3-butoxy-1-phenyl-6-(4-piperazin-1-ylphenyl)indazole is CCCCOc1nn(-c2ccccc2)c2cc(-c3ccc(N4CCNCC4)cc3)ccc12.
What is the InChIKey of 3-butoxy-1-phenyl-6-(4-piperazin-1-ylphenyl)indazole?
The InChIKey is MOMXDAZBLZNKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O/c1-2-3-19-32-27-25-14-11-22(20-26(25)31(29-27)24-7-5-4-6-8-24)21-9-12-23(13-10-21)30-17-15-28-16-18-30/h4-14,20,28H,2-3,15-19H2,1H3.
What are the key properties of 3-butoxy-1-phenyl-6-(4-piperazin-1-ylphenyl)indazole?
3-butoxy-1-phenyl-6-(4-piperazin-1-ylphenyl)indazole has a molecular weight of 426.56 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-1-phenyl-6-(4-piperazin-1-ylphenyl)indazole is sourced from PubChem (CID 123968930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).