2-[5-amino-4-[(2-ethyl-1-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide

C21H22BrN5O — CID 67031457

IUPAC2-[5-amino-4-[(2-ethyl-1-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide
SMILESCCC1=C(c2ccccc2)c2cccc[n+]2/C1=N\c1cnn(CCO)c1N.[Br-]
InChIInChI=1S/C21H21N5O.BrH/c1-2-16-19(15-8-4-3-5-9-15)18-10-6-7-11-25(18)21(16)24-17-14-23-26(12-13-27)20(17)22;/h3-11,14,22,27H,2,12-13H2,1H3;1H
InChIKeyNEUXGUROIIZRIV-UHFFFAOYSA-N
MW440.35 g/mol
LogP-0.45
Rot. Bonds5

About 2-[5-amino-4-[(2-ethyl-1-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide

2-[5-amino-4-[(2-ethyl-1-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide (PubChem CID 67031457) has the molecular formula C21H22BrN5O and a molecular weight of 440.35 g/mol. Its IUPAC name is 2-[5-amino-4-[(2-ethyl-1-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide.

Molecular Properties

Compound Name2-[5-amino-4-[(2-ethyl-1-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide
PubChem CID67031457
Molecular FormulaC21H22BrN5O
Molecular Weight440.35 g/mol
Exact Mass439.10
IUPAC Name2-[5-amino-4-[(2-ethyl-1-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide
SMILESCCC1=C(c2ccccc2)c2cccc[n+]2/C1=N\c1cnn(CCO)c1N.[Br-]
InChIInChI=1S/C21H21N5O.BrH/c1-2-16-19(15-8-4-3-5-9-15)18-10-6-7-11-25(18)21(16)24-17-14-23-26(12-13-27)20(17)22;/h3-11,14,22,27H,2,12-13H2,1H3;1H
InChIKeyNEUXGUROIIZRIV-UHFFFAOYSA-N
XLogP-0.45
TPSA80.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-4-[(2-ethyl-1-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide?
The IUPAC name of 2-[5-amino-4-[(2-ethyl-1-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide (CID 67031457) is 2-[5-amino-4-[(2-ethyl-1-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide.
What is the SMILES notation for 2-[5-amino-4-[(2-ethyl-1-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide?
The canonical SMILES for 2-[5-amino-4-[(2-ethyl-1-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide is CCC1=C(c2ccccc2)c2cccc[n+]2/C1=N\c1cnn(CCO)c1N.[Br-].
What is the InChIKey of 2-[5-amino-4-[(2-ethyl-1-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide?
The InChIKey is NEUXGUROIIZRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O.BrH/c1-2-16-19(15-8-4-3-5-9-15)18-10-6-7-11-25(18)21(16)24-17-14-23-26(12-13-27)20(17)22;/h3-11,14,22,27H,2,12-13H2,1H3;1H.
What are the key properties of 2-[5-amino-4-[(2-ethyl-1-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide?
2-[5-amino-4-[(2-ethyl-1-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide has a molecular weight of 440.35 g/mol, XLogP of -0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-4-[(2-ethyl-1-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide is sourced from PubChem (CID 67031457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).