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

C20H20N5O+ — CID 67031589

IUPAC2-[5-amino-4-[(1-methyl-2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol
SMILESCC1=C(c2ccccc2)/C(=N/c2cnn(CCO)c2N)[n+]2ccccc21
InChIInChI=1S/C20H19N5O/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/p+1
InChIKeyYTLVJXNGFWOBKL-UHFFFAOYSA-O
MW346.41 g/mol
LogP2.27
Rot. Bonds4

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

2-[5-amino-4-[(1-methyl-2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol (PubChem CID 67031589) has the molecular formula C20H20N5O+ and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-[5-amino-4-[(1-methyl-2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-amino-4-[(1-methyl-2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol
PubChem CID67031589
Molecular FormulaC20H20N5O+
Molecular Weight346.41 g/mol
Exact Mass346.17
IUPAC Name2-[5-amino-4-[(1-methyl-2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol
SMILESCC1=C(c2ccccc2)/C(=N/c2cnn(CCO)c2N)[n+]2ccccc21
InChIInChI=1S/C20H19N5O/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/p+1
InChIKeyYTLVJXNGFWOBKL-UHFFFAOYSA-O
XLogP2.27
TPSA80.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.27
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?
The IUPAC name of 2-[5-amino-4-[(1-methyl-2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol (CID 67031589) is 2-[5-amino-4-[(1-methyl-2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-amino-4-[(1-methyl-2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[5-amino-4-[(1-methyl-2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol is CC1=C(c2ccccc2)/C(=N/c2cnn(CCO)c2N)[n+]2ccccc21.
What is the InChIKey of 2-[5-amino-4-[(1-methyl-2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol?
The InChIKey is YTLVJXNGFWOBKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19N5O/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/p+1.
What are the key properties of 2-[5-amino-4-[(1-methyl-2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol?
2-[5-amino-4-[(1-methyl-2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol has a molecular weight of 346.41 g/mol, XLogP of 2.27, 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 is sourced from PubChem (CID 67031589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).