4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-N-phenyl-6-propyl-4,7-dihydropyrazolo[5,4-b]pyridin-2-ium-1-carboxamide

C23H20N7O2+ — CID 23586989

IUPAC4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-N-phenyl-6-propyl-4,7-dihydropyrazolo[5,4-b]pyridin-2-ium-1-carboxamide
SMILES[C-]#[N+]C1=C(CCC)Nc2c(c[nH+]n2C(=O)Nc2ccccc2)C1c1cccc2nonc12
InChIInChI=1S/C23H19N7O2/c1-3-8-17-21(24-2)19(15-11-7-12-18-20(15)29-32-28-18)16-13-25-30(22(16)27-17)23(31)26-14-9-5-4-6-10-14/h4-7,9-13,19,27H,3,8H2,1H3,(H,26,31)/p+1
InChIKeyKMBMUUSDXZCUBW-UHFFFAOYSA-O
MW426.46 g/mol
LogP4.41
Rot. Bonds4

About 4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-N-phenyl-6-propyl-4,7-dihydropyrazolo[5,4-b]pyridin-2-ium-1-carboxamide

4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-N-phenyl-6-propyl-4,7-dihydropyrazolo[5,4-b]pyridin-2-ium-1-carboxamide (PubChem CID 23586989) has the molecular formula C23H20N7O2+ and a molecular weight of 426.46 g/mol. Its IUPAC name is 4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-N-phenyl-6-propyl-4,7-dihydropyrazolo[5,4-b]pyridin-2-ium-1-carboxamide.

Molecular Properties

Compound Name4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-N-phenyl-6-propyl-4,7-dihydropyrazolo[5,4-b]pyridin-2-ium-1-carboxamide
PubChem CID23586989
Molecular FormulaC23H20N7O2+
Molecular Weight426.46 g/mol
Exact Mass426.17
IUPAC Name4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-N-phenyl-6-propyl-4,7-dihydropyrazolo[5,4-b]pyridin-2-ium-1-carboxamide
SMILES[C-]#[N+]C1=C(CCC)Nc2c(c[nH+]n2C(=O)Nc2ccccc2)C1c1cccc2nonc12
InChIInChI=1S/C23H19N7O2/c1-3-8-17-21(24-2)19(15-11-7-12-18-20(15)29-32-28-18)16-13-25-30(22(16)27-17)23(31)26-14-9-5-4-6-10-14/h4-7,9-13,19,27H,3,8H2,1H3,(H,26,31)/p+1
InChIKeyKMBMUUSDXZCUBW-UHFFFAOYSA-O
XLogP4.41
TPSA103.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 54.41
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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Frequently Asked Questions

What is the IUPAC name of 4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-N-phenyl-6-propyl-4,7-dihydropyrazolo[5,4-b]pyridin-2-ium-1-carboxamide?
The IUPAC name of 4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-N-phenyl-6-propyl-4,7-dihydropyrazolo[5,4-b]pyridin-2-ium-1-carboxamide (CID 23586989) is 4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-N-phenyl-6-propyl-4,7-dihydropyrazolo[5,4-b]pyridin-2-ium-1-carboxamide.
What is the SMILES notation for 4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-N-phenyl-6-propyl-4,7-dihydropyrazolo[5,4-b]pyridin-2-ium-1-carboxamide?
The canonical SMILES for 4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-N-phenyl-6-propyl-4,7-dihydropyrazolo[5,4-b]pyridin-2-ium-1-carboxamide is [C-]#[N+]C1=C(CCC)Nc2c(c[nH+]n2C(=O)Nc2ccccc2)C1c1cccc2nonc12.
What is the InChIKey of 4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-N-phenyl-6-propyl-4,7-dihydropyrazolo[5,4-b]pyridin-2-ium-1-carboxamide?
The InChIKey is KMBMUUSDXZCUBW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H19N7O2/c1-3-8-17-21(24-2)19(15-11-7-12-18-20(15)29-32-28-18)16-13-25-30(22(16)27-17)23(31)26-14-9-5-4-6-10-14/h4-7,9-13,19,27H,3,8H2,1H3,(H,26,31)/p+1.
What are the key properties of 4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-N-phenyl-6-propyl-4,7-dihydropyrazolo[5,4-b]pyridin-2-ium-1-carboxamide?
4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-N-phenyl-6-propyl-4,7-dihydropyrazolo[5,4-b]pyridin-2-ium-1-carboxamide has a molecular weight of 426.46 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-N-phenyl-6-propyl-4,7-dihydropyrazolo[5,4-b]pyridin-2-ium-1-carboxamide is sourced from PubChem (CID 23586989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).