tert-butyl 4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]but-2-ynyl]piperazine-1-carboxylate

C26H31N7O3 — CID 139545931

IUPACtert-butyl 4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]but-2-ynyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC#CCn2cc(-c3cc(-c4ccccc4O)nnc3N)cn2)CC1
InChIInChI=1S/C26H31N7O3/c1-26(2,3)36-25(35)32-14-12-31(13-15-32)10-6-7-11-33-18-19(17-28-33)21-16-22(29-30-24(21)27)20-8-4-5-9-23(20)34/h4-5,8-9,16-18,34H,10-15H2,1-3H3,(H2,27,30)
InChIKeyXZUOOIWFRUUPCF-UHFFFAOYSA-N
MW489.58 g/mol
LogP2.85
Rot. Bonds4

About tert-butyl 4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]but-2-ynyl]piperazine-1-carboxylate

tert-butyl 4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]but-2-ynyl]piperazine-1-carboxylate (PubChem CID 139545931) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]but-2-ynyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]but-2-ynyl]piperazine-1-carboxylate
PubChem CID139545931
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Nametert-butyl 4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]but-2-ynyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC#CCn2cc(-c3cc(-c4ccccc4O)nnc3N)cn2)CC1
InChIInChI=1S/C26H31N7O3/c1-26(2,3)36-25(35)32-14-12-31(13-15-32)10-6-7-11-33-18-19(17-28-33)21-16-22(29-30-24(21)27)20-8-4-5-9-23(20)34/h4-5,8-9,16-18,34H,10-15H2,1-3H3,(H2,27,30)
InChIKeyXZUOOIWFRUUPCF-UHFFFAOYSA-N
XLogP2.85
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]but-2-ynyl]piperazine-1-carboxylate 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 tert-butyl 4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]but-2-ynyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]but-2-ynyl]piperazine-1-carboxylate (CID 139545931) is tert-butyl 4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]but-2-ynyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]but-2-ynyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]but-2-ynyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC#CCn2cc(-c3cc(-c4ccccc4O)nnc3N)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]but-2-ynyl]piperazine-1-carboxylate?
The InChIKey is XZUOOIWFRUUPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-26(2,3)36-25(35)32-14-12-31(13-15-32)10-6-7-11-33-18-19(17-28-33)21-16-22(29-30-24(21)27)20-8-4-5-9-23(20)34/h4-5,8-9,16-18,34H,10-15H2,1-3H3,(H2,27,30).
What are the key properties of tert-butyl 4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]but-2-ynyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]but-2-ynyl]piperazine-1-carboxylate has a molecular weight of 489.58 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]but-2-ynyl]piperazine-1-carboxylate is sourced from PubChem (CID 139545931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).