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

C19H18N5O+ — CID 67031556

IUPAC2-[5-amino-4-[(2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol
SMILESNc1c(/N=C2/C(c3ccccc3)=Cc3cccc[n+]32)cnn1CCO
InChIInChI=1S/C19H17N5O/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/p+1
InChIKeyBSLXBTLYKBGFKP-UHFFFAOYSA-O
MW332.39 g/mol
LogP1.88
Rot. Bonds4

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

2-[5-amino-4-[(2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol (PubChem CID 67031556) has the molecular formula C19H18N5O+ and a molecular weight of 332.39 g/mol. Its IUPAC name is 2-[5-amino-4-[(2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-amino-4-[(2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol
PubChem CID67031556
Molecular FormulaC19H18N5O+
Molecular Weight332.39 g/mol
Exact Mass332.15
IUPAC Name2-[5-amino-4-[(2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol
SMILESNc1c(/N=C2/C(c3ccccc3)=Cc3cccc[n+]32)cnn1CCO
InChIInChI=1S/C19H17N5O/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/p+1
InChIKeyBSLXBTLYKBGFKP-UHFFFAOYSA-O
XLogP1.88
TPSA80.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 51.88
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?
The IUPAC name of 2-[5-amino-4-[(2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol (CID 67031556) is 2-[5-amino-4-[(2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-amino-4-[(2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[5-amino-4-[(2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol is Nc1c(/N=C2/C(c3ccccc3)=Cc3cccc[n+]32)cnn1CCO.
What is the InChIKey of 2-[5-amino-4-[(2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol?
The InChIKey is BSLXBTLYKBGFKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17N5O/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/p+1.
What are the key properties of 2-[5-amino-4-[(2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol?
2-[5-amino-4-[(2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol has a molecular weight of 332.39 g/mol, XLogP of 1.88, 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 is sourced from PubChem (CID 67031556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).