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

C20H19N7O2 — CID 90690021

IUPAC1-[4-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone
SMILES[C-]#[N+]C1C(C2CCN(C(C)=O)CC2)=Nc2[nH]ncc2C1c1cccc2nonc12
InChIInChI=1S/C20H19N7O2/c1-11(28)27-8-6-12(7-9-27)17-19(21-2)16(14-10-22-24-20(14)23-17)13-4-3-5-15-18(13)26-29-25-15/h3-5,10,12,16,19H,6-9H2,1H3,(H,22,24)
InChIKeyZKWOEORQPWMZKT-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.71
Rot. Bonds2

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

1-[4-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone (PubChem CID 90690021) has the molecular formula C20H19N7O2 and a molecular weight of 389.42 g/mol. Its IUPAC name is 1-[4-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone
PubChem CID90690021
Molecular FormulaC20H19N7O2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name1-[4-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone
SMILES[C-]#[N+]C1C(C2CCN(C(C)=O)CC2)=Nc2[nH]ncc2C1c1cccc2nonc12
InChIInChI=1S/C20H19N7O2/c1-11(28)27-8-6-12(7-9-27)17-19(21-2)16(14-10-22-24-20(14)23-17)13-4-3-5-15-18(13)26-29-25-15/h3-5,10,12,16,19H,6-9H2,1H3,(H,22,24)
InChIKeyZKWOEORQPWMZKT-UHFFFAOYSA-N
XLogP2.71
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[4-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone (CID 90690021) is 1-[4-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone is [C-]#[N+]C1C(C2CCN(C(C)=O)CC2)=Nc2[nH]ncc2C1c1cccc2nonc12.
What is the InChIKey of 1-[4-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone?
The InChIKey is ZKWOEORQPWMZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O2/c1-11(28)27-8-6-12(7-9-27)17-19(21-2)16(14-10-22-24-20(14)23-17)13-4-3-5-15-18(13)26-29-25-15/h3-5,10,12,16,19H,6-9H2,1H3,(H,22,24).
What are the key properties of 1-[4-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone?
1-[4-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone has a molecular weight of 389.42 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 90690021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).