4-(6-cyclobutyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole

C17H14N6O — CID 91294269

IUPAC4-(6-cyclobutyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole
SMILES[C-]#[N+]C1C(C2CCC2)=Nc2[nH]ncc2C1c1cccc2nonc12
InChIInChI=1S/C17H14N6O/c1-18-16-13(10-6-3-7-12-15(10)23-24-22-12)11-8-19-21-17(11)20-14(16)9-4-2-5-9/h3,6-9,13,16H,2,4-5H2,(H,19,21)
InChIKeyQPJCBHIKVUDKOB-UHFFFAOYSA-N
MW318.34 g/mol
LogP3.25
Rot. Bonds2

About 4-(6-cyclobutyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole

4-(6-cyclobutyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole (PubChem CID 91294269) has the molecular formula C17H14N6O and a molecular weight of 318.34 g/mol. Its IUPAC name is 4-(6-cyclobutyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-(6-cyclobutyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole
PubChem CID91294269
Molecular FormulaC17H14N6O
Molecular Weight318.34 g/mol
Exact Mass318.12
IUPAC Name4-(6-cyclobutyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole
SMILES[C-]#[N+]C1C(C2CCC2)=Nc2[nH]ncc2C1c1cccc2nonc12
InChIInChI=1S/C17H14N6O/c1-18-16-13(10-6-3-7-12-15(10)23-24-22-12)11-8-19-21-17(11)20-14(16)9-4-2-5-9/h3,6-9,13,16H,2,4-5H2,(H,19,21)
InChIKeyQPJCBHIKVUDKOB-UHFFFAOYSA-N
XLogP3.25
TPSA84.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-cyclobutyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole?
The IUPAC name of 4-(6-cyclobutyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole (CID 91294269) is 4-(6-cyclobutyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-(6-cyclobutyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole?
The canonical SMILES for 4-(6-cyclobutyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole is [C-]#[N+]C1C(C2CCC2)=Nc2[nH]ncc2C1c1cccc2nonc12.
What is the InChIKey of 4-(6-cyclobutyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole?
The InChIKey is QPJCBHIKVUDKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O/c1-18-16-13(10-6-3-7-12-15(10)23-24-22-12)11-8-19-21-17(11)20-14(16)9-4-2-5-9/h3,6-9,13,16H,2,4-5H2,(H,19,21).
What are the key properties of 4-(6-cyclobutyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole?
4-(6-cyclobutyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole has a molecular weight of 318.34 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-cyclobutyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole is sourced from PubChem (CID 91294269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).