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

C20H20BrN5O — CID 67031609

IUPAC2-[5-amino-4-[(1-methyl-2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide
SMILESCC1=C(c2ccccc2)/C(=N/c2cnn(CCO)c2N)[n+]2ccccc21.[Br-]
InChIInChI=1S/C20H19N5O.BrH/c1-14-17-9-5-6-10-24(17)20(18(14)15-7-3-2-4-8-15)23-16-13-22-25(11-12-26)19(16)21;/h2-10,13,21,26H,11-12H2,1H3;1H
InChIKeyFSSSXPZBTUFXNU-UHFFFAOYSA-N
MW426.32 g/mol
LogP-0.73
Rot. Bonds4

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

2-[5-amino-4-[(1-methyl-2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide (PubChem CID 67031609) has the molecular formula C20H20BrN5O and a molecular weight of 426.32 g/mol. Its IUPAC name is 2-[5-amino-4-[(1-methyl-2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide.

Molecular Properties

Compound Name2-[5-amino-4-[(1-methyl-2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide
PubChem CID67031609
Molecular FormulaC20H20BrN5O
Molecular Weight426.32 g/mol
Exact Mass425.09
IUPAC Name2-[5-amino-4-[(1-methyl-2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide
SMILESCC1=C(c2ccccc2)/C(=N/c2cnn(CCO)c2N)[n+]2ccccc21.[Br-]
InChIInChI=1S/C20H19N5O.BrH/c1-14-17-9-5-6-10-24(17)20(18(14)15-7-3-2-4-8-15)23-16-13-22-25(11-12-26)19(16)21;/h2-10,13,21,26H,11-12H2,1H3;1H
InChIKeyFSSSXPZBTUFXNU-UHFFFAOYSA-N
XLogP-0.73
TPSA80.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.32
LogP ≤ 5-0.73
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-[(1-methyl-2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide?
The IUPAC name of 2-[5-amino-4-[(1-methyl-2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide (CID 67031609) is 2-[5-amino-4-[(1-methyl-2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide.
What is the SMILES notation for 2-[5-amino-4-[(1-methyl-2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide?
The canonical SMILES for 2-[5-amino-4-[(1-methyl-2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide is CC1=C(c2ccccc2)/C(=N/c2cnn(CCO)c2N)[n+]2ccccc21.[Br-].
What is the InChIKey of 2-[5-amino-4-[(1-methyl-2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide?
The InChIKey is FSSSXPZBTUFXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O.BrH/c1-14-17-9-5-6-10-24(17)20(18(14)15-7-3-2-4-8-15)23-16-13-22-25(11-12-26)19(16)21;/h2-10,13,21,26H,11-12H2,1H3;1H.
What are the key properties of 2-[5-amino-4-[(1-methyl-2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide?
2-[5-amino-4-[(1-methyl-2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide has a molecular weight of 426.32 g/mol, XLogP of -0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-4-[(1-methyl-2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide is sourced from PubChem (CID 67031609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).