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

C19H18BrN5O — CID 67031555

IUPAC2-[5-amino-4-[(2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide
SMILESNc1c(/N=C2/C(c3ccccc3)=Cc3cccc[n+]32)cnn1CCO.[Br-]
InChIInChI=1S/C19H17N5O.BrH/c20-18-17(13-21-24(18)10-11-25)22-19-16(14-6-2-1-3-7-14)12-15-8-4-5-9-23(15)19;/h1-9,12-13,20,25H,10-11H2;1H
InChIKeyAIPAUIXIGNUMSV-UHFFFAOYSA-N
MW412.29 g/mol
LogP-1.12
Rot. Bonds4

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

2-[5-amino-4-[(2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide (PubChem CID 67031555) has the molecular formula C19H18BrN5O and a molecular weight of 412.29 g/mol. Its IUPAC name is 2-[5-amino-4-[(2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide.

Molecular Properties

Compound Name2-[5-amino-4-[(2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide
PubChem CID67031555
Molecular FormulaC19H18BrN5O
Molecular Weight412.29 g/mol
Exact Mass411.07
IUPAC Name2-[5-amino-4-[(2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide
SMILESNc1c(/N=C2/C(c3ccccc3)=Cc3cccc[n+]32)cnn1CCO.[Br-]
InChIInChI=1S/C19H17N5O.BrH/c20-18-17(13-21-24(18)10-11-25)22-19-16(14-6-2-1-3-7-14)12-15-8-4-5-9-23(15)19;/h1-9,12-13,20,25H,10-11H2;1H
InChIKeyAIPAUIXIGNUMSV-UHFFFAOYSA-N
XLogP-1.12
TPSA80.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 5-1.12
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-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide?
The IUPAC name of 2-[5-amino-4-[(2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide (CID 67031555) is 2-[5-amino-4-[(2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide.
What is the SMILES notation for 2-[5-amino-4-[(2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide?
The canonical SMILES for 2-[5-amino-4-[(2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide is Nc1c(/N=C2/C(c3ccccc3)=Cc3cccc[n+]32)cnn1CCO.[Br-].
What is the InChIKey of 2-[5-amino-4-[(2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide?
The InChIKey is AIPAUIXIGNUMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O.BrH/c20-18-17(13-21-24(18)10-11-25)22-19-16(14-6-2-1-3-7-14)12-15-8-4-5-9-23(15)19;/h1-9,12-13,20,25H,10-11H2;1H.
What are the key properties of 2-[5-amino-4-[(2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide?
2-[5-amino-4-[(2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide has a molecular weight of 412.29 g/mol, XLogP of -1.12, 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-[(2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide is sourced from PubChem (CID 67031555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).