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

C16H20BrN5O — CID 67031536

IUPAC2-[5-amino-4-[(2-ethyl-1-methylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide
SMILESCCC1=C(C)c2cccc[n+]2/C1=N/c1cnn(CCO)c1N.[Br-]
InChIInChI=1S/C16H19N5O.BrH/c1-3-12-11(2)14-6-4-5-7-20(14)16(12)19-13-10-18-21(8-9-22)15(13)17;/h4-7,10,17,22H,3,8-9H2,1-2H3;1H
InChIKeyABJLKBHHFIBCOM-UHFFFAOYSA-N
MW378.27 g/mol
LogP-1.48
Rot. Bonds4

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

2-[5-amino-4-[(2-ethyl-1-methylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide (PubChem CID 67031536) has the molecular formula C16H20BrN5O and a molecular weight of 378.27 g/mol. Its IUPAC name is 2-[5-amino-4-[(2-ethyl-1-methylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide.

Molecular Properties

Compound Name2-[5-amino-4-[(2-ethyl-1-methylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide
PubChem CID67031536
Molecular FormulaC16H20BrN5O
Molecular Weight378.27 g/mol
Exact Mass377.09
IUPAC Name2-[5-amino-4-[(2-ethyl-1-methylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide
SMILESCCC1=C(C)c2cccc[n+]2/C1=N/c1cnn(CCO)c1N.[Br-]
InChIInChI=1S/C16H19N5O.BrH/c1-3-12-11(2)14-6-4-5-7-20(14)16(12)19-13-10-18-21(8-9-22)15(13)17;/h4-7,10,17,22H,3,8-9H2,1-2H3;1H
InChIKeyABJLKBHHFIBCOM-UHFFFAOYSA-N
XLogP-1.48
TPSA80.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 5-1.48
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-methylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide?
The IUPAC name of 2-[5-amino-4-[(2-ethyl-1-methylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide (CID 67031536) is 2-[5-amino-4-[(2-ethyl-1-methylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide.
What is the SMILES notation for 2-[5-amino-4-[(2-ethyl-1-methylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide?
The canonical SMILES for 2-[5-amino-4-[(2-ethyl-1-methylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide is CCC1=C(C)c2cccc[n+]2/C1=N/c1cnn(CCO)c1N.[Br-].
What is the InChIKey of 2-[5-amino-4-[(2-ethyl-1-methylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide?
The InChIKey is ABJLKBHHFIBCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O.BrH/c1-3-12-11(2)14-6-4-5-7-20(14)16(12)19-13-10-18-21(8-9-22)15(13)17;/h4-7,10,17,22H,3,8-9H2,1-2H3;1H.
What are the key properties of 2-[5-amino-4-[(2-ethyl-1-methylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide?
2-[5-amino-4-[(2-ethyl-1-methylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide has a molecular weight of 378.27 g/mol, XLogP of -1.48, 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-ethyl-1-methylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide is sourced from PubChem (CID 67031536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).