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

C18H24N5O+ — CID 67031502

IUPAC2-[5-amino-4-[(2-tert-butyl-1-methylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol
SMILESCC1=C(C(C)(C)C)/C(=N/c2cnn(CCO)c2N)[n+]2ccccc21
InChIInChI=1S/C18H23N5O/c1-12-14-7-5-6-8-22(14)17(15(12)18(2,3)4)21-13-11-20-23(9-10-24)16(13)19/h5-8,11,19,24H,9-10H2,1-4H3/p+1
InChIKeyYYZUPIAXXMZSPQ-UHFFFAOYSA-O
MW326.42 g/mol
LogP2.16
Rot. Bonds3

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

2-[5-amino-4-[(2-tert-butyl-1-methylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol (PubChem CID 67031502) has the molecular formula C18H24N5O+ and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-[5-amino-4-[(2-tert-butyl-1-methylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-amino-4-[(2-tert-butyl-1-methylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol
PubChem CID67031502
Molecular FormulaC18H24N5O+
Molecular Weight326.42 g/mol
Exact Mass326.20
IUPAC Name2-[5-amino-4-[(2-tert-butyl-1-methylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol
SMILESCC1=C(C(C)(C)C)/C(=N/c2cnn(CCO)c2N)[n+]2ccccc21
InChIInChI=1S/C18H23N5O/c1-12-14-7-5-6-8-22(14)17(15(12)18(2,3)4)21-13-11-20-23(9-10-24)16(13)19/h5-8,11,19,24H,9-10H2,1-4H3/p+1
InChIKeyYYZUPIAXXMZSPQ-UHFFFAOYSA-O
XLogP2.16
TPSA80.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
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-tert-butyl-1-methylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[5-amino-4-[(2-tert-butyl-1-methylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol (CID 67031502) is 2-[5-amino-4-[(2-tert-butyl-1-methylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-amino-4-[(2-tert-butyl-1-methylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[5-amino-4-[(2-tert-butyl-1-methylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol is CC1=C(C(C)(C)C)/C(=N/c2cnn(CCO)c2N)[n+]2ccccc21.
What is the InChIKey of 2-[5-amino-4-[(2-tert-butyl-1-methylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol?
The InChIKey is YYZUPIAXXMZSPQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23N5O/c1-12-14-7-5-6-8-22(14)17(15(12)18(2,3)4)21-13-11-20-23(9-10-24)16(13)19/h5-8,11,19,24H,9-10H2,1-4H3/p+1.
What are the key properties of 2-[5-amino-4-[(2-tert-butyl-1-methylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol?
2-[5-amino-4-[(2-tert-butyl-1-methylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol has a molecular weight of 326.42 g/mol, XLogP of 2.16, 3 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-tert-butyl-1-methylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol is sourced from PubChem (CID 67031502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).