tert-butyl 3-[4-(2,1,3-benzoxadiazol-4-yl)-5-cyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidine-1-carboxylate

C23H25N7O3 — CID 90988784

IUPACtert-butyl 3-[4-(2,1,3-benzoxadiazol-4-yl)-5-cyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C2=Nc3[nH]ncc3C(c3cccc4nonc34)C2C#N)C1
InChIInChI=1S/C23H25N7O3/c1-23(2,3)32-22(31)30-9-5-6-13(12-30)19-15(10-24)18(16-11-25-27-21(16)26-19)14-7-4-8-17-20(14)29-33-28-17/h4,7-8,11,13,15,18H,5-6,9,12H2,1-3H3,(H,25,27)
InChIKeyWCUNIRFKSRBFTP-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.95
Rot. Bonds2

About tert-butyl 3-[4-(2,1,3-benzoxadiazol-4-yl)-5-cyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidine-1-carboxylate

tert-butyl 3-[4-(2,1,3-benzoxadiazol-4-yl)-5-cyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidine-1-carboxylate (PubChem CID 90988784) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is tert-butyl 3-[4-(2,1,3-benzoxadiazol-4-yl)-5-cyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(2,1,3-benzoxadiazol-4-yl)-5-cyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidine-1-carboxylate
PubChem CID90988784
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Nametert-butyl 3-[4-(2,1,3-benzoxadiazol-4-yl)-5-cyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C2=Nc3[nH]ncc3C(c3cccc4nonc34)C2C#N)C1
InChIInChI=1S/C23H25N7O3/c1-23(2,3)32-22(31)30-9-5-6-13(12-30)19-15(10-24)18(16-11-25-27-21(16)26-19)14-7-4-8-17-20(14)29-33-28-17/h4,7-8,11,13,15,18H,5-6,9,12H2,1-3H3,(H,25,27)
InChIKeyWCUNIRFKSRBFTP-UHFFFAOYSA-N
XLogP3.95
TPSA133.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[4-(2,1,3-benzoxadiazol-4-yl)-5-cyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidine-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

4-(6-cyclobutyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole
CID 91294269
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl (3S)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate
CID 124566469
tert-butyl 3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 57080110
tert-butyl 4-hydroxy-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 68927757
tert-butyl (3R)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)piperidine-1-carboxylate
CID 100651003
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl (3S)-3-[4-[methyl(propan-2-yl)carbamoyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 124842482
tert-butyl (3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 66787018
tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate
CID 155904354
tert-butyl 4-cyano-3-hydroxypiperidine-1-carboxylate
CID 54013516
tert-butyl 3-(6-aminopyridazin-3-yl)piperidine-1-carboxylate
CID 172992144

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(2,1,3-benzoxadiazol-4-yl)-5-cyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(2,1,3-benzoxadiazol-4-yl)-5-cyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidine-1-carboxylate (CID 90988784) is tert-butyl 3-[4-(2,1,3-benzoxadiazol-4-yl)-5-cyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(2,1,3-benzoxadiazol-4-yl)-5-cyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(2,1,3-benzoxadiazol-4-yl)-5-cyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C2=Nc3[nH]ncc3C(c3cccc4nonc34)C2C#N)C1.
What is the InChIKey of tert-butyl 3-[4-(2,1,3-benzoxadiazol-4-yl)-5-cyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidine-1-carboxylate?
The InChIKey is WCUNIRFKSRBFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3/c1-23(2,3)32-22(31)30-9-5-6-13(12-30)19-15(10-24)18(16-11-25-27-21(16)26-19)14-7-4-8-17-20(14)29-33-28-17/h4,7-8,11,13,15,18H,5-6,9,12H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl 3-[4-(2,1,3-benzoxadiazol-4-yl)-5-cyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidine-1-carboxylate?
tert-butyl 3-[4-(2,1,3-benzoxadiazol-4-yl)-5-cyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidine-1-carboxylate has a molecular weight of 447.50 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(2,1,3-benzoxadiazol-4-yl)-5-cyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90988784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).