2-[5-amino-4-[[2-tert-butyl-3-(3H-indolizin-4-ium-1-yl)cyclohexa-2,4-dien-1-ylidene]amino]pyrazol-1-yl]ethanol bromide

C23H28BrN5O — CID 67031583

IUPAC2-[5-amino-4-[[2-tert-butyl-3-(3H-indolizin-4-ium-1-yl)cyclohexa-2,4-dien-1-ylidene]amino]pyrazol-1-yl]ethanol bromide
SMILESCC(C)(C)C1=C(C2=CC[n+]3ccccc32)C=CC/C1=N\c1cnn(CCO)c1N.[Br-]
InChIInChI=1S/C23H28N5O.BrH/c1-23(2,3)21-17(16-10-12-27-11-5-4-9-20(16)27)7-6-8-18(21)26-19-15-25-28(13-14-29)22(19)24;/h4-7,9-11,15,29H,8,12-14,24H2,1-3H3;1H/q+1;/p-1/b26-18+;
InChIKeyMBQXJOXCTMGZEF-DEGQLRSHSA-M
MW470.42 g/mol
LogP0.22
Rot. Bonds4

About 2-[5-amino-4-[[2-tert-butyl-3-(3H-indolizin-4-ium-1-yl)cyclohexa-2,4-dien-1-ylidene]amino]pyrazol-1-yl]ethanol bromide

2-[5-amino-4-[[2-tert-butyl-3-(3H-indolizin-4-ium-1-yl)cyclohexa-2,4-dien-1-ylidene]amino]pyrazol-1-yl]ethanol bromide (PubChem CID 67031583) has the molecular formula C23H28BrN5O and a molecular weight of 470.42 g/mol. Its IUPAC name is 2-[5-amino-4-[[2-tert-butyl-3-(3H-indolizin-4-ium-1-yl)cyclohexa-2,4-dien-1-ylidene]amino]pyrazol-1-yl]ethanol bromide.

Molecular Properties

Compound Name2-[5-amino-4-[[2-tert-butyl-3-(3H-indolizin-4-ium-1-yl)cyclohexa-2,4-dien-1-ylidene]amino]pyrazol-1-yl]ethanol bromide
PubChem CID67031583
Molecular FormulaC23H28BrN5O
Molecular Weight470.42 g/mol
Exact Mass469.15
IUPAC Name2-[5-amino-4-[[2-tert-butyl-3-(3H-indolizin-4-ium-1-yl)cyclohexa-2,4-dien-1-ylidene]amino]pyrazol-1-yl]ethanol bromide
SMILESCC(C)(C)C1=C(C2=CC[n+]3ccccc32)C=CC/C1=N\c1cnn(CCO)c1N.[Br-]
InChIInChI=1S/C23H28N5O.BrH/c1-23(2,3)21-17(16-10-12-27-11-5-4-9-20(16)27)7-6-8-18(21)26-19-15-25-28(13-14-29)22(19)24;/h4-7,9-11,15,29H,8,12-14,24H2,1-3H3;1H/q+1;/p-1/b26-18+;
InChIKeyMBQXJOXCTMGZEF-DEGQLRSHSA-M
XLogP0.22
TPSA80.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 50.22
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'}

Analyze 2-[5-amino-4-[[2-tert-butyl-3-(3H-indolizin-4-ium-1-yl)cyclohexa-2,4-dien-1-ylidene]amino]pyrazol-1-yl]ethanol bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-4-[[2-tert-butyl-3-(3H-indolizin-4-ium-1-yl)cyclohexa-2,4-dien-1-ylidene]amino]pyrazol-1-yl]ethanol bromide?
The IUPAC name of 2-[5-amino-4-[[2-tert-butyl-3-(3H-indolizin-4-ium-1-yl)cyclohexa-2,4-dien-1-ylidene]amino]pyrazol-1-yl]ethanol bromide (CID 67031583) is 2-[5-amino-4-[[2-tert-butyl-3-(3H-indolizin-4-ium-1-yl)cyclohexa-2,4-dien-1-ylidene]amino]pyrazol-1-yl]ethanol bromide.
What is the SMILES notation for 2-[5-amino-4-[[2-tert-butyl-3-(3H-indolizin-4-ium-1-yl)cyclohexa-2,4-dien-1-ylidene]amino]pyrazol-1-yl]ethanol bromide?
The canonical SMILES for 2-[5-amino-4-[[2-tert-butyl-3-(3H-indolizin-4-ium-1-yl)cyclohexa-2,4-dien-1-ylidene]amino]pyrazol-1-yl]ethanol bromide is CC(C)(C)C1=C(C2=CC[n+]3ccccc32)C=CC/C1=N\c1cnn(CCO)c1N.[Br-].
What is the InChIKey of 2-[5-amino-4-[[2-tert-butyl-3-(3H-indolizin-4-ium-1-yl)cyclohexa-2,4-dien-1-ylidene]amino]pyrazol-1-yl]ethanol bromide?
The InChIKey is MBQXJOXCTMGZEF-DEGQLRSHSA-M. The full InChI is InChI=1S/C23H28N5O.BrH/c1-23(2,3)21-17(16-10-12-27-11-5-4-9-20(16)27)7-6-8-18(21)26-19-15-25-28(13-14-29)22(19)24;/h4-7,9-11,15,29H,8,12-14,24H2,1-3H3;1H/q+1;/p-1/b26-18+;.
What are the key properties of 2-[5-amino-4-[[2-tert-butyl-3-(3H-indolizin-4-ium-1-yl)cyclohexa-2,4-dien-1-ylidene]amino]pyrazol-1-yl]ethanol bromide?
2-[5-amino-4-[[2-tert-butyl-3-(3H-indolizin-4-ium-1-yl)cyclohexa-2,4-dien-1-ylidene]amino]pyrazol-1-yl]ethanol bromide has a molecular weight of 470.42 g/mol, XLogP of 0.22, 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-tert-butyl-3-(3H-indolizin-4-ium-1-yl)cyclohexa-2,4-dien-1-ylidene]amino]pyrazol-1-yl]ethanol bromide is sourced from PubChem (CID 67031583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).