tert-butyl 4-[6-chloro-3-ethenyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate

C23H30ClN5O4 — CID 86678165

IUPACtert-butyl 4-[6-chloro-3-ethenyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate
SMILESC=Cc1nn(C2CCCCO2)c2nc(Cl)cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c12
InChIInChI=1S/C23H30ClN5O4/c1-5-16-19-15(14-17(24)25-20(19)29(26-16)18-8-6-7-13-32-18)21(30)27-9-11-28(12-10-27)22(31)33-23(2,3)4/h5,14,18H,1,6-13H2,2-4H3
InChIKeyGRIZERMGTLQJFY-UHFFFAOYSA-N
MW475.98 g/mol
LogP4.12
Rot. Bonds3

About tert-butyl 4-[6-chloro-3-ethenyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-3-ethenyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 86678165) has the molecular formula C23H30ClN5O4 and a molecular weight of 475.98 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-3-ethenyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-3-ethenyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate
PubChem CID86678165
Molecular FormulaC23H30ClN5O4
Molecular Weight475.98 g/mol
Exact Mass475.20
IUPAC Nametert-butyl 4-[6-chloro-3-ethenyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate
SMILESC=Cc1nn(C2CCCCO2)c2nc(Cl)cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c12
InChIInChI=1S/C23H30ClN5O4/c1-5-16-19-15(14-17(24)25-20(19)29(26-16)18-8-6-7-13-32-18)21(30)27-9-11-28(12-10-27)22(31)33-23(2,3)4/h5,14,18H,1,6-13H2,2-4H3
InChIKeyGRIZERMGTLQJFY-UHFFFAOYSA-N
XLogP4.12
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 4-[6-chloro-3-ethenyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-[2-[3-[(dimethylamino)methyl]phenyl]ethenyl]-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate
CID 137048839
ethyl 6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 86678158
tert-butyl 4-[5-amino-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
CID 126486097
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 6-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-6-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 154696835
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
tert-butyl 4-(6-chloropyrazolo[5,4-b]pyridin-1-yl)piperidine-1-carboxylate
CID 163560176
tert-butyl 3-hydroxy-3-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
CID 126486014
tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate
CID 122503159
tert-butyl 4-(6-chloropyrimidine-4-carbonyl)piperazine-1-carboxylate
CID 86664519
tert-butyl 4-(5-bromo-4-methylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 168678188
tert-butyl 6-[3-(2,4-dichlorobenzoyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169075048

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-3-ethenyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-3-ethenyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate (CID 86678165) is tert-butyl 4-[6-chloro-3-ethenyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-3-ethenyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-3-ethenyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate is C=Cc1nn(C2CCCCO2)c2nc(Cl)cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c12.
What is the InChIKey of tert-butyl 4-[6-chloro-3-ethenyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is GRIZERMGTLQJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O4/c1-5-16-19-15(14-17(24)25-20(19)29(26-16)18-8-6-7-13-32-18)21(30)27-9-11-28(12-10-27)22(31)33-23(2,3)4/h5,14,18H,1,6-13H2,2-4H3.
What are the key properties of tert-butyl 4-[6-chloro-3-ethenyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[6-chloro-3-ethenyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 475.98 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-3-ethenyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 86678165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).