4-(5-isocyano-7-methyl-6-propyl-1,4-dihydropyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole

C17H16N6O — CID 23587001

IUPAC4-(5-isocyano-7-methyl-6-propyl-1,4-dihydropyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole
SMILES[C-]#[N+]C1=C(CCC)N(C)c2[nH]ncc2C1c1cccc2nonc12
InChIInChI=1S/C17H16N6O/c1-4-6-13-16(18-2)14(11-9-19-20-17(11)23(13)3)10-7-5-8-12-15(10)22-24-21-12/h5,7-9,14H,4,6H2,1,3H3,(H,19,20)
InChIKeyMXKVAQNLXHGVHX-UHFFFAOYSA-N
MW320.36 g/mol
LogP3.46
Rot. Bonds3

About 4-(5-isocyano-7-methyl-6-propyl-1,4-dihydropyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole

4-(5-isocyano-7-methyl-6-propyl-1,4-dihydropyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole (PubChem CID 23587001) has the molecular formula C17H16N6O and a molecular weight of 320.36 g/mol. Its IUPAC name is 4-(5-isocyano-7-methyl-6-propyl-1,4-dihydropyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-(5-isocyano-7-methyl-6-propyl-1,4-dihydropyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole
PubChem CID23587001
Molecular FormulaC17H16N6O
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Name4-(5-isocyano-7-methyl-6-propyl-1,4-dihydropyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole
SMILES[C-]#[N+]C1=C(CCC)N(C)c2[nH]ncc2C1c1cccc2nonc12
InChIInChI=1S/C17H16N6O/c1-4-6-13-16(18-2)14(11-9-19-20-17(11)23(13)3)10-7-5-8-12-15(10)22-24-21-12/h5,7-9,14H,4,6H2,1,3H3,(H,19,20)
InChIKeyMXKVAQNLXHGVHX-UHFFFAOYSA-N
XLogP3.46
TPSA75.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 53.46
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-7-methyl-6-propyl-1,4-dihydropyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole?
The IUPAC name of 4-(5-isocyano-7-methyl-6-propyl-1,4-dihydropyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole (CID 23587001) is 4-(5-isocyano-7-methyl-6-propyl-1,4-dihydropyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-(5-isocyano-7-methyl-6-propyl-1,4-dihydropyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole?
The canonical SMILES for 4-(5-isocyano-7-methyl-6-propyl-1,4-dihydropyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole is [C-]#[N+]C1=C(CCC)N(C)c2[nH]ncc2C1c1cccc2nonc12.
What is the InChIKey of 4-(5-isocyano-7-methyl-6-propyl-1,4-dihydropyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole?
The InChIKey is MXKVAQNLXHGVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O/c1-4-6-13-16(18-2)14(11-9-19-20-17(11)23(13)3)10-7-5-8-12-15(10)22-24-21-12/h5,7-9,14H,4,6H2,1,3H3,(H,19,20).
What are the key properties of 4-(5-isocyano-7-methyl-6-propyl-1,4-dihydropyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole?
4-(5-isocyano-7-methyl-6-propyl-1,4-dihydropyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole has a molecular weight of 320.36 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-isocyano-7-methyl-6-propyl-1,4-dihydropyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole is sourced from PubChem (CID 23587001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).