4,6-bis(4-fluoro-3-nitrophenyl)-5-pyridin-4-yl-1H-pyrazolo[3,4-b]pyridine

C23H12F2N6O4 — CID 87456100

IUPAC4,6-bis(4-fluoro-3-nitrophenyl)-5-pyridin-4-yl-1H-pyrazolo[3,4-b]pyridine
SMILESO=[N+]([O-])c1cc(-c2nc3[nH]ncc3c(-c3ccc(F)c([N+](=O)[O-])c3)c2-c2ccncc2)ccc1F
InChIInChI=1S/C23H12F2N6O4/c24-16-3-1-13(9-18(16)30(32)33)20-15-11-27-29-23(15)28-22(21(20)12-5-7-26-8-6-12)14-2-4-17(25)19(10-14)31(34)35/h1-11H,(H,27,28,29)
InChIKeyKUQBICCGTXKBIG-UHFFFAOYSA-N
MW474.38 g/mol
LogP5.45
Rot. Bonds5

About 4,6-bis(4-fluoro-3-nitrophenyl)-5-pyridin-4-yl-1H-pyrazolo[3,4-b]pyridine

4,6-bis(4-fluoro-3-nitrophenyl)-5-pyridin-4-yl-1H-pyrazolo[3,4-b]pyridine (PubChem CID 87456100) has the molecular formula C23H12F2N6O4 and a molecular weight of 474.38 g/mol. Its IUPAC name is 4,6-bis(4-fluoro-3-nitrophenyl)-5-pyridin-4-yl-1H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name4,6-bis(4-fluoro-3-nitrophenyl)-5-pyridin-4-yl-1H-pyrazolo[3,4-b]pyridine
PubChem CID87456100
Molecular FormulaC23H12F2N6O4
Molecular Weight474.38 g/mol
Exact Mass474.09
IUPAC Name4,6-bis(4-fluoro-3-nitrophenyl)-5-pyridin-4-yl-1H-pyrazolo[3,4-b]pyridine
SMILESO=[N+]([O-])c1cc(-c2nc3[nH]ncc3c(-c3ccc(F)c([N+](=O)[O-])c3)c2-c2ccncc2)ccc1F
InChIInChI=1S/C23H12F2N6O4/c24-16-3-1-13(9-18(16)30(32)33)20-15-11-27-29-23(15)28-22(21(20)12-5-7-26-8-6-12)14-2-4-17(25)19(10-14)31(34)35/h1-11H,(H,27,28,29)
InChIKeyKUQBICCGTXKBIG-UHFFFAOYSA-N
XLogP5.45
TPSA140.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.38
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-fluoro-4-(4-fluoro-3-nitrophenyl)pyrimidine
CID 135346621
4-(4-fluoro-3-nitrophenyl)-N-methyl-1,3-thiazol-2-amine
CID 114059915
N-(4-cyano-1H-pyrazol-5-yl)-4-fluoro-3-nitrobenzenesulfonamide
CID 79497167
5-(4-fluoro-3-nitrophenyl)-1,2,4-triazin-3-amine
CID 114059916
1-fluoro-4-(3-fluorophenyl)-2-nitrobenzene
CID 46312637
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
4-fluoro-N-(4-methyl-1H-pyrazol-5-yl)-3-nitrobenzamide
CID 112691335
4-fluoro-N-methyl-3-nitroaniline
CID 63089505
1,2,3-trichloro-5-(4-fluoro-3-nitrophenyl)benzene
CID 134628234
2-(5-amino-1H-pyrazol-4-yl)-5-fluoro-4-nitrophenol
CID 117348385
6-chloro-2-(3,4-difluorophenyl)-3-nitropyridine
CID 79072868
5-chloro-4-nitro-1H-pyrazole
CID 18769507

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(4-fluoro-3-nitrophenyl)-5-pyridin-4-yl-1H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 4,6-bis(4-fluoro-3-nitrophenyl)-5-pyridin-4-yl-1H-pyrazolo[3,4-b]pyridine (CID 87456100) is 4,6-bis(4-fluoro-3-nitrophenyl)-5-pyridin-4-yl-1H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 4,6-bis(4-fluoro-3-nitrophenyl)-5-pyridin-4-yl-1H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 4,6-bis(4-fluoro-3-nitrophenyl)-5-pyridin-4-yl-1H-pyrazolo[3,4-b]pyridine is O=[N+]([O-])c1cc(-c2nc3[nH]ncc3c(-c3ccc(F)c([N+](=O)[O-])c3)c2-c2ccncc2)ccc1F.
What is the InChIKey of 4,6-bis(4-fluoro-3-nitrophenyl)-5-pyridin-4-yl-1H-pyrazolo[3,4-b]pyridine?
The InChIKey is KUQBICCGTXKBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F2N6O4/c24-16-3-1-13(9-18(16)30(32)33)20-15-11-27-29-23(15)28-22(21(20)12-5-7-26-8-6-12)14-2-4-17(25)19(10-14)31(34)35/h1-11H,(H,27,28,29).
What are the key properties of 4,6-bis(4-fluoro-3-nitrophenyl)-5-pyridin-4-yl-1H-pyrazolo[3,4-b]pyridine?
4,6-bis(4-fluoro-3-nitrophenyl)-5-pyridin-4-yl-1H-pyrazolo[3,4-b]pyridine has a molecular weight of 474.38 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(4-fluoro-3-nitrophenyl)-5-pyridin-4-yl-1H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 87456100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).