tert-butyl 4-[6-(2-hydroxy-4-pyrazol-1-ylphenyl)pyridazin-3-yl]piperazine-1-carboxylate

C22H26N6O3 — CID 139270457

IUPACtert-butyl 4-[6-(2-hydroxy-4-pyrazol-1-ylphenyl)pyridazin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc(-n4cccn4)cc3O)nn2)CC1
InChIInChI=1S/C22H26N6O3/c1-22(2,3)31-21(30)27-13-11-26(12-14-27)20-8-7-18(24-25-20)17-6-5-16(15-19(17)29)28-10-4-9-23-28/h4-10,15,29H,11-14H2,1-3H3
InChIKeyWMUPLIYNLMCCHV-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.09
Rot. Bonds3

About tert-butyl 4-[6-(2-hydroxy-4-pyrazol-1-ylphenyl)pyridazin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[6-(2-hydroxy-4-pyrazol-1-ylphenyl)pyridazin-3-yl]piperazine-1-carboxylate (PubChem CID 139270457) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is tert-butyl 4-[6-(2-hydroxy-4-pyrazol-1-ylphenyl)pyridazin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(2-hydroxy-4-pyrazol-1-ylphenyl)pyridazin-3-yl]piperazine-1-carboxylate
PubChem CID139270457
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Nametert-butyl 4-[6-(2-hydroxy-4-pyrazol-1-ylphenyl)pyridazin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc(-n4cccn4)cc3O)nn2)CC1
InChIInChI=1S/C22H26N6O3/c1-22(2,3)31-21(30)27-13-11-26(12-14-27)20-8-7-18(24-25-20)17-6-5-16(15-19(17)29)28-10-4-9-23-28/h4-10,15,29H,11-14H2,1-3H3
InChIKeyWMUPLIYNLMCCHV-UHFFFAOYSA-N
XLogP3.09
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[6-(2-hydroxy-4-pyrazol-1-ylphenyl)pyridazin-3-yl]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

Related Compounds

tert-butyl 4-[6-(6-methoxyisoquinolin-7-yl)pyridazin-3-yl]piperazine-1-carboxylate
CID 131748432
tert-butyl 4-(6-iodopyridazin-3-yl)piperazine-1-carboxylate;3-chloro-6-iodopyridazine
CID 161346110
tert-butyl 4-(6-ethynylpyridazin-3-yl)piperazine-1-carboxylate
CID 99978985
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazine-1-carboxylate
CID 170625846
tert-butyl 4-[6-(N'-hydroxycarbamimidoyl)pyridazin-3-yl]piperazine-1-carboxylate
CID 175623819
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl 4-(5,6-dimethylpyridazin-3-yl)piperazine-1-carboxylate;ethane
CID 143735501
tert-butyl 4-(1-methylpyrazol-3-yl)piperazine-1-carboxylate
CID 145108987
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperazine-1-carboxylate
CID 10735270

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(2-hydroxy-4-pyrazol-1-ylphenyl)pyridazin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(2-hydroxy-4-pyrazol-1-ylphenyl)pyridazin-3-yl]piperazine-1-carboxylate (CID 139270457) is tert-butyl 4-[6-(2-hydroxy-4-pyrazol-1-ylphenyl)pyridazin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(2-hydroxy-4-pyrazol-1-ylphenyl)pyridazin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(2-hydroxy-4-pyrazol-1-ylphenyl)pyridazin-3-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc(-n4cccn4)cc3O)nn2)CC1.
What is the InChIKey of tert-butyl 4-[6-(2-hydroxy-4-pyrazol-1-ylphenyl)pyridazin-3-yl]piperazine-1-carboxylate?
The InChIKey is WMUPLIYNLMCCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-22(2,3)31-21(30)27-13-11-26(12-14-27)20-8-7-18(24-25-20)17-6-5-16(15-19(17)29)28-10-4-9-23-28/h4-10,15,29H,11-14H2,1-3H3.
What are the key properties of tert-butyl 4-[6-(2-hydroxy-4-pyrazol-1-ylphenyl)pyridazin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-(2-hydroxy-4-pyrazol-1-ylphenyl)pyridazin-3-yl]piperazine-1-carboxylate has a molecular weight of 422.49 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(2-hydroxy-4-pyrazol-1-ylphenyl)pyridazin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 139270457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).