4-(6-tert-butyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole

C17H16N6O — CID 135617647

IUPAC4-(6-tert-butyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole
SMILES[C-]#[N+]C1=C(C(C)(C)C)Nc2[nH]ncc2C1c1cccc2nonc12
InChIInChI=1S/C17H16N6O/c1-17(2,3)15-14(18-4)12(10-8-19-21-16(10)20-15)9-6-5-7-11-13(9)23-24-22-11/h5-8,12H,1-3H3,(H2,19,20,21)
InChIKeyKVQUDXNCIULDQD-UHFFFAOYSA-N
MW320.36 g/mol
LogP3.68
Rot. Bonds1

About 4-(6-tert-butyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole

4-(6-tert-butyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole (PubChem CID 135617647) has the molecular formula C17H16N6O and a molecular weight of 320.36 g/mol. Its IUPAC name is 4-(6-tert-butyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-(6-tert-butyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole
PubChem CID135617647
Molecular FormulaC17H16N6O
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Name4-(6-tert-butyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole
SMILES[C-]#[N+]C1=C(C(C)(C)C)Nc2[nH]ncc2C1c1cccc2nonc12
InChIInChI=1S/C17H16N6O/c1-17(2,3)15-14(18-4)12(10-8-19-21-16(10)20-15)9-6-5-7-11-13(9)23-24-22-11/h5-8,12H,1-3H3,(H2,19,20,21)
InChIKeyKVQUDXNCIULDQD-UHFFFAOYSA-N
XLogP3.68
TPSA83.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]cyclohexan-1-one
CID 135617506
4-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzothiadiazole
CID 135617646
4-(2,1,3-benzoxadiazol-4-yl)-6-(1H-indol-3-yl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135584079
2-bromo-3-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile;tert-butyl 2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(2-chlorophenyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;4-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole
CID 159892706
5-isocyano-4-(2-methylphenyl)-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 135617570
4-(6-cyclobutyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole
CID 91294269
4-(5-isocyano-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole
CID 91139812
4-(2-chlorophenyl)-6-(dimethoxymethyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 135617493
2-bromo-3-(6-cyclopentyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile
CID 135617519
4-(3,4-dihydro-2H-chromen-8-yl)-5-isocyano-6-piperidin-4-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 135617673
4-(2-chlorophenyl)-5-isocyano-6-(4-methoxyphenyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 135617475
5-isocyano-4-(6-methyl-2-pyridinyl)-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 135617567

Frequently Asked Questions

What is the IUPAC name of 4-(6-tert-butyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole?
The IUPAC name of 4-(6-tert-butyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole (CID 135617647) is 4-(6-tert-butyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-(6-tert-butyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole?
The canonical SMILES for 4-(6-tert-butyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole is [C-]#[N+]C1=C(C(C)(C)C)Nc2[nH]ncc2C1c1cccc2nonc12.
What is the InChIKey of 4-(6-tert-butyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole?
The InChIKey is KVQUDXNCIULDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O/c1-17(2,3)15-14(18-4)12(10-8-19-21-16(10)20-15)9-6-5-7-11-13(9)23-24-22-11/h5-8,12H,1-3H3,(H2,19,20,21).
What are the key properties of 4-(6-tert-butyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole?
4-(6-tert-butyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole has a molecular weight of 320.36 g/mol, XLogP of 3.68, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-tert-butyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole is sourced from PubChem (CID 135617647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).