tert-butyl (3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate

C24H30N6O3 — CID 155740342

IUPACtert-butyl (3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Cn2cc(-c3cc(-c4ccccc4O)nnc3N)cn2)C1
InChIInChI=1S/C24H30N6O3/c1-24(2,3)33-23(32)29-10-6-7-16(13-29)14-30-15-17(12-26-30)19-11-20(27-28-22(19)25)18-8-4-5-9-21(18)31/h4-5,8-9,11-12,15-16,31H,6-7,10,13-14H2,1-3H3,(H2,25,28)/t16-/m1/s1
InChIKeyPELDRBYJMIILHR-MRXNPFEDSA-N
MW450.54 g/mol
LogP3.94
Rot. Bonds4

About tert-butyl (3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 155740342) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID155740342
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Nametert-butyl (3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Cn2cc(-c3cc(-c4ccccc4O)nnc3N)cn2)C1
InChIInChI=1S/C24H30N6O3/c1-24(2,3)33-23(32)29-10-6-7-16(13-29)14-30-15-17(12-26-30)19-11-20(27-28-22(19)25)18-8-4-5-9-21(18)31/h4-5,8-9,11-12,15-16,31H,6-7,10,13-14H2,1-3H3,(H2,25,28)/t16-/m1/s1
InChIKeyPELDRBYJMIILHR-MRXNPFEDSA-N
XLogP3.94
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]but-2-ynyl]piperazine-1-carboxylate
CID 139545931
tert-butyl 4-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethoxy]cyclobutyl]oxypiperidine-1-carboxylate
CID 139546226
tert-butyl 3-[(4-fluoropyrazol-1-yl)methyl]piperidine-1-carboxylate
CID 139500307
tert-butyl 4-[[4-(4-fluoro-2-hydroxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 172907087
tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-1-carboxylate
CID 146286092
tert-butyl 3-[[4-(2-cyanophenoxy)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 166174676
1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 75260817
2-methyl-3-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]benzoic acid
CID 171362114
tert-butyl 3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidine-1-carboxylate
CID 121208608
tert-butyl 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazine-1-carboxylate
CID 170625846
tert-butyl 4-[[4-(2-amino-4-pyridinyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 166513769
tert-butyl (4S)-4-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate
CID 177116141

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate (CID 155740342) is tert-butyl (3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Cn2cc(-c3cc(-c4ccccc4O)nnc3N)cn2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is PELDRBYJMIILHR-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-24(2,3)33-23(32)29-10-6-7-16(13-29)14-30-15-17(12-26-30)19-11-20(27-28-22(19)25)18-8-4-5-9-21(18)31/h4-5,8-9,11-12,15-16,31H,6-7,10,13-14H2,1-3H3,(H2,25,28)/t16-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 155740342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).