2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]cyclohexan-1-one

C19H16N6O2 — CID 135617506

IUPAC2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]cyclohexan-1-one
SMILES[C-]#[N+]C1=C(C2CCCCC2=O)Nc2[nH]ncc2C1c1cccc2nonc12
InChIInChI=1S/C19H16N6O2/c1-20-18-15(11-6-4-7-13-16(11)25-27-24-13)12-9-21-23-19(12)22-17(18)10-5-2-3-8-14(10)26/h4,6-7,9-10,15H,2-3,5,8H2,(H2,21,22,23)
InChIKeyWLDSJLXAYMENBN-UHFFFAOYSA-N
MW360.38 g/mol
LogP3.39
Rot. Bonds2

About 2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]cyclohexan-1-one

2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]cyclohexan-1-one (PubChem CID 135617506) has the molecular formula C19H16N6O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is 2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]cyclohexan-1-one
PubChem CID135617506
Molecular FormulaC19H16N6O2
Molecular Weight360.38 g/mol
Exact Mass360.13
IUPAC Name2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]cyclohexan-1-one
SMILES[C-]#[N+]C1=C(C2CCCCC2=O)Nc2[nH]ncc2C1c1cccc2nonc12
InChIInChI=1S/C19H16N6O2/c1-20-18-15(11-6-4-7-13-16(11)25-27-24-13)12-9-21-23-19(12)22-17(18)10-5-2-3-8-14(10)26/h4,6-7,9-10,15H,2-3,5,8H2,(H2,21,22,23)
InChIKeyWLDSJLXAYMENBN-UHFFFAOYSA-N
XLogP3.39
TPSA101.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(6-tert-butyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole
CID 135617647
2-bromo-3-(6-cyclopentyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile
CID 135617519
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
4-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzothiadiazole
CID 135617646
4-(6-cyclobutyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole
CID 91294269
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
4-(2,1,3-benzoxadiazol-4-yl)-7-hydroxy-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid
CID 70471153
5-isocyano-4-(2-methylphenyl)-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 135617570
4-(5-isocyano-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole
CID 91139812
4-(2,1,3-benzothiadiazol-4-yl)-6-piperidin-4-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135583824
4-(2-chlorophenyl)-6-(dimethoxymethyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 135617493
2-quinolin-5-ylcyclopentan-1-one
CID 81223830

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]cyclohexan-1-one?
The IUPAC name of 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) is 2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]cyclohexan-1-one.
What is the SMILES notation for 2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]cyclohexan-1-one?
The canonical SMILES for 2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]cyclohexan-1-one is [C-]#[N+]C1=C(C2CCCCC2=O)Nc2[nH]ncc2C1c1cccc2nonc12.
What is the InChIKey of 2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]cyclohexan-1-one?
The InChIKey is WLDSJLXAYMENBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2/c1-20-18-15(11-6-4-7-13-16(11)25-27-24-13)12-9-21-23-19(12)22-17(18)10-5-2-3-8-14(10)26/h4,6-7,9-10,15H,2-3,5,8H2,(H2,21,22,23).
What are the key properties of 2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]cyclohexan-1-one?
2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]cyclohexan-1-one has a molecular weight of 360.38 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]cyclohexan-1-one is sourced from PubChem (CID 135617506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).