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

C20H20N5O+ — CID 58971074

IUPAC2-[5-amino-4-[(2-methyl-3-phenylindolizin-4-ium-1-ylidene)amino]pyrazol-1-yl]ethanol
SMILESCC1=C(c2ccccc2)[n+]2ccccc2/C1=N\c1cnn(CCO)c1N
InChIInChI=1S/C20H19N5O/c1-14-18(23-16-13-22-25(11-12-26)20(16)21)17-9-5-6-10-24(17)19(14)15-7-3-2-4-8-15/h2-10,13,21,26H,11-12H2,1H3/p+1
InChIKeyMNXYIEVYHKSINB-UHFFFAOYSA-O
MW346.41 g/mol
LogP2.16
Rot. Bonds4

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

2-[5-amino-4-[(2-methyl-3-phenylindolizin-4-ium-1-ylidene)amino]pyrazol-1-yl]ethanol (PubChem CID 58971074) has the molecular formula C20H20N5O+ and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-[5-amino-4-[(2-methyl-3-phenylindolizin-4-ium-1-ylidene)amino]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-amino-4-[(2-methyl-3-phenylindolizin-4-ium-1-ylidene)amino]pyrazol-1-yl]ethanol
PubChem CID58971074
Molecular FormulaC20H20N5O+
Molecular Weight346.41 g/mol
Exact Mass346.17
IUPAC Name2-[5-amino-4-[(2-methyl-3-phenylindolizin-4-ium-1-ylidene)amino]pyrazol-1-yl]ethanol
SMILESCC1=C(c2ccccc2)[n+]2ccccc2/C1=N\c1cnn(CCO)c1N
InChIInChI=1S/C20H19N5O/c1-14-18(23-16-13-22-25(11-12-26)20(16)21)17-9-5-6-10-24(17)19(14)15-7-3-2-4-8-15/h2-10,13,21,26H,11-12H2,1H3/p+1
InChIKeyMNXYIEVYHKSINB-UHFFFAOYSA-O
XLogP2.16
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 ≤ 52.16
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-methyl-3-phenylindolizin-4-ium-1-ylidene)amino]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[5-amino-4-[(2-methyl-3-phenylindolizin-4-ium-1-ylidene)amino]pyrazol-1-yl]ethanol (CID 58971074) is 2-[5-amino-4-[(2-methyl-3-phenylindolizin-4-ium-1-ylidene)amino]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-amino-4-[(2-methyl-3-phenylindolizin-4-ium-1-ylidene)amino]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[5-amino-4-[(2-methyl-3-phenylindolizin-4-ium-1-ylidene)amino]pyrazol-1-yl]ethanol is CC1=C(c2ccccc2)[n+]2ccccc2/C1=N\c1cnn(CCO)c1N.
What is the InChIKey of 2-[5-amino-4-[(2-methyl-3-phenylindolizin-4-ium-1-ylidene)amino]pyrazol-1-yl]ethanol?
The InChIKey is MNXYIEVYHKSINB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19N5O/c1-14-18(23-16-13-22-25(11-12-26)20(16)21)17-9-5-6-10-24(17)19(14)15-7-3-2-4-8-15/h2-10,13,21,26H,11-12H2,1H3/p+1.
What are the key properties of 2-[5-amino-4-[(2-methyl-3-phenylindolizin-4-ium-1-ylidene)amino]pyrazol-1-yl]ethanol?
2-[5-amino-4-[(2-methyl-3-phenylindolizin-4-ium-1-ylidene)amino]pyrazol-1-yl]ethanol has a molecular weight of 346.41 g/mol, XLogP of 2.16, 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-methyl-3-phenylindolizin-4-ium-1-ylidene)amino]pyrazol-1-yl]ethanol is sourced from PubChem (CID 58971074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).