4-[[5-[3-amino-1-(1H-indazol-6-yl)-4-oxidopyrazolo[4,3-b]pyridin-4-ium-6-yl]pyrazol-1-yl]methyl]benzonitrile

C24H17N9O — CID 162477126

IUPAC4-[[5-[3-amino-1-(1H-indazol-6-yl)-4-oxidopyrazolo[4,3-b]pyridin-4-ium-6-yl]pyrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nccc2-c2cc3c(c(N)nn3-c3ccc4cn[nH]c4c3)[n+]([O-])c2)cc1
InChIInChI=1S/C24H17N9O/c25-11-15-1-3-16(4-2-15)13-31-21(7-8-28-31)18-9-22-23(32(34)14-18)24(26)30-33(22)19-6-5-17-12-27-29-20(17)10-19/h1-10,12,14H,13H2,(H2,26,30)(H,27,29)
InChIKeyQWACGFLMEHAXME-UHFFFAOYSA-N
MW447.46 g/mol
LogP2.90
Rot. Bonds4

About 4-[[5-[3-amino-1-(1H-indazol-6-yl)-4-oxidopyrazolo[4,3-b]pyridin-4-ium-6-yl]pyrazol-1-yl]methyl]benzonitrile

4-[[5-[3-amino-1-(1H-indazol-6-yl)-4-oxidopyrazolo[4,3-b]pyridin-4-ium-6-yl]pyrazol-1-yl]methyl]benzonitrile (PubChem CID 162477126) has the molecular formula C24H17N9O and a molecular weight of 447.46 g/mol. Its IUPAC name is 4-[[5-[3-amino-1-(1H-indazol-6-yl)-4-oxidopyrazolo[4,3-b]pyridin-4-ium-6-yl]pyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[3-amino-1-(1H-indazol-6-yl)-4-oxidopyrazolo[4,3-b]pyridin-4-ium-6-yl]pyrazol-1-yl]methyl]benzonitrile
PubChem CID162477126
Molecular FormulaC24H17N9O
Molecular Weight447.46 g/mol
Exact Mass447.16
IUPAC Name4-[[5-[3-amino-1-(1H-indazol-6-yl)-4-oxidopyrazolo[4,3-b]pyridin-4-ium-6-yl]pyrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nccc2-c2cc3c(c(N)nn3-c3ccc4cn[nH]c4c3)[n+]([O-])c2)cc1
InChIInChI=1S/C24H17N9O/c25-11-15-1-3-16(4-2-15)13-31-21(7-8-28-31)18-9-22-23(32(34)14-18)24(26)30-33(22)19-6-5-17-12-27-29-20(17)10-19/h1-10,12,14H,13H2,(H2,26,30)(H,27,29)
InChIKeyQWACGFLMEHAXME-UHFFFAOYSA-N
XLogP2.90
TPSA141.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-amino-1-(1H-indazol-6-yl)-4-oxidopyrazolo[4,3-b]pyridin-4-ium-6-yl]pyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[3-amino-1-(1H-indazol-6-yl)-4-oxidopyrazolo[4,3-b]pyridin-4-ium-6-yl]pyrazol-1-yl]methyl]benzonitrile (CID 162477126) is 4-[[5-[3-amino-1-(1H-indazol-6-yl)-4-oxidopyrazolo[4,3-b]pyridin-4-ium-6-yl]pyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[3-amino-1-(1H-indazol-6-yl)-4-oxidopyrazolo[4,3-b]pyridin-4-ium-6-yl]pyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[3-amino-1-(1H-indazol-6-yl)-4-oxidopyrazolo[4,3-b]pyridin-4-ium-6-yl]pyrazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2nccc2-c2cc3c(c(N)nn3-c3ccc4cn[nH]c4c3)[n+]([O-])c2)cc1.
What is the InChIKey of 4-[[5-[3-amino-1-(1H-indazol-6-yl)-4-oxidopyrazolo[4,3-b]pyridin-4-ium-6-yl]pyrazol-1-yl]methyl]benzonitrile?
The InChIKey is QWACGFLMEHAXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N9O/c25-11-15-1-3-16(4-2-15)13-31-21(7-8-28-31)18-9-22-23(32(34)14-18)24(26)30-33(22)19-6-5-17-12-27-29-20(17)10-19/h1-10,12,14H,13H2,(H2,26,30)(H,27,29).
What are the key properties of 4-[[5-[3-amino-1-(1H-indazol-6-yl)-4-oxidopyrazolo[4,3-b]pyridin-4-ium-6-yl]pyrazol-1-yl]methyl]benzonitrile?
4-[[5-[3-amino-1-(1H-indazol-6-yl)-4-oxidopyrazolo[4,3-b]pyridin-4-ium-6-yl]pyrazol-1-yl]methyl]benzonitrile has a molecular weight of 447.46 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-amino-1-(1H-indazol-6-yl)-4-oxidopyrazolo[4,3-b]pyridin-4-ium-6-yl]pyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 162477126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).