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

C21H22N5O+ — CID 67031458

IUPAC2-[5-amino-4-[(2-ethyl-1-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol
SMILESCCC1=C(c2ccccc2)c2cccc[n+]2/C1=N\c1cnn(CCO)c1N
InChIInChI=1S/C21H21N5O/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/p+1
InChIKeyVDTWPQFAQUZNJP-UHFFFAOYSA-O
MW360.44 g/mol
LogP2.55
Rot. Bonds5

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

2-[5-amino-4-[(2-ethyl-1-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol (PubChem CID 67031458) has the molecular formula C21H22N5O+ and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-[5-amino-4-[(2-ethyl-1-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-amino-4-[(2-ethyl-1-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol
PubChem CID67031458
Molecular FormulaC21H22N5O+
Molecular Weight360.44 g/mol
Exact Mass360.18
IUPAC Name2-[5-amino-4-[(2-ethyl-1-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol
SMILESCCC1=C(c2ccccc2)c2cccc[n+]2/C1=N\c1cnn(CCO)c1N
InChIInChI=1S/C21H21N5O/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/p+1
InChIKeyVDTWPQFAQUZNJP-UHFFFAOYSA-O
XLogP2.55
TPSA80.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.55
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?
The IUPAC name of 2-[5-amino-4-[(2-ethyl-1-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol (CID 67031458) is 2-[5-amino-4-[(2-ethyl-1-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-amino-4-[(2-ethyl-1-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[5-amino-4-[(2-ethyl-1-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol is CCC1=C(c2ccccc2)c2cccc[n+]2/C1=N\c1cnn(CCO)c1N.
What is the InChIKey of 2-[5-amino-4-[(2-ethyl-1-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol?
The InChIKey is VDTWPQFAQUZNJP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21N5O/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/p+1.
What are the key properties of 2-[5-amino-4-[(2-ethyl-1-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol?
2-[5-amino-4-[(2-ethyl-1-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol has a molecular weight of 360.44 g/mol, XLogP of 2.55, 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 is sourced from PubChem (CID 67031458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).