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

C19H12N6O — CID 91139812

IUPAC4-(5-isocyano-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole
SMILES[C-]#[N+]C1C(c2ccccc2)=Nc2[nH]ncc2C1c1cccc2nonc12
InChIInChI=1S/C19H12N6O/c1-20-18-15(12-8-5-9-14-17(12)25-26-24-14)13-10-21-23-19(13)22-16(18)11-6-3-2-4-7-11/h2-10,15,18H,(H,21,23)
InChIKeyMHPPJIDUGQEHHV-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.50
Rot. Bonds2

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

4-(5-isocyano-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole (PubChem CID 91139812) has the molecular formula C19H12N6O and a molecular weight of 340.35 g/mol. Its IUPAC name is 4-(5-isocyano-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-(5-isocyano-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole
PubChem CID91139812
Molecular FormulaC19H12N6O
Molecular Weight340.35 g/mol
Exact Mass340.11
IUPAC Name4-(5-isocyano-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole
SMILES[C-]#[N+]C1C(c2ccccc2)=Nc2[nH]ncc2C1c1cccc2nonc12
InChIInChI=1S/C19H12N6O/c1-20-18-15(12-8-5-9-14-17(12)25-26-24-14)13-10-21-23-19(13)22-16(18)11-6-3-2-4-7-11/h2-10,15,18H,(H,21,23)
InChIKeyMHPPJIDUGQEHHV-UHFFFAOYSA-N
XLogP3.50
TPSA84.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.50
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-(5-isocyano-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole?
The IUPAC name of 4-(5-isocyano-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole (CID 91139812) is 4-(5-isocyano-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-(5-isocyano-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole?
The canonical SMILES for 4-(5-isocyano-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole is [C-]#[N+]C1C(c2ccccc2)=Nc2[nH]ncc2C1c1cccc2nonc12.
What is the InChIKey of 4-(5-isocyano-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole?
The InChIKey is MHPPJIDUGQEHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N6O/c1-20-18-15(12-8-5-9-14-17(12)25-26-24-14)13-10-21-23-19(13)22-16(18)11-6-3-2-4-7-11/h2-10,15,18H,(H,21,23).
What are the key properties of 4-(5-isocyano-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole?
4-(5-isocyano-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole has a molecular weight of 340.35 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-isocyano-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole is sourced from PubChem (CID 91139812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).