1-benzyl-5-isocyano-3-phenylpyrazolo[5,4-b]pyridine;1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylic acid;3-(3-fluorophenyl)-4-hydroxy-1-methylpyrazolo[4,3-b]pyridin-4-ium;3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridine;methyl 1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylate;3-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

C100H76F2N19O7+ — CID 159960599

IUPAC1-benzyl-5-isocyano-3-phenylpyrazolo[5,4-b]pyridine;1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylic acid;3-(3-fluorophenyl)-4-hydroxy-1-methylpyrazolo[4,3-b]pyridin-4-ium;3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridine;methyl 1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylate;3-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCOC(=O)c1cnc2c(c1)c(-c1ccccc1)nn2Cc1ccccc1.Cn1nc(-c2cccc(F)c2)c2c1ccc[n+]2O.Cn1nc(-c2cccc(F)c2)c2ncccc21.O=C(O)c1cnc2c(c1)c(-c1ccccc1)nn2Cc1ccccc1.O=C(O)c1cnc2n[nH]c(-c3ccccc3)c2c1.[C-]#[N+]c1cnc2c(c1)c(-c1ccccc1)nn2Cc1ccccc1
InChIInChI=1S/C21H17N3O2.C20H14N4.C20H15N3O2.C13H11FN3O.C13H10FN3.C13H9N3O2/c1-26-21(25)17-12-18-19(16-10-6-3-7-11-16)23-24(20(18)22-13-17)14-15-8-4-2-5-9-15;1-21-17-12-18-19(16-10-6-3-7-11-16)23-24(20(18)22-13-17)14-15-8-4-2-5-9-15;24-20(25)16-11-17-18(15-9-5-2-6-10-15)22-23(19(17)21-12-16)13-14-7-3-1-4-8-14;1-16-11-6-3-7-17(18)13(11)12(15-16)9-4-2-5-10(14)8-9;1-17-11-6-3-7-15-13(11)12(16-17)9-4-2-5-10(14)8-9;17-13(18)9-6-10-11(8-4-2-1-3-5-8)15-16-12(10)14-7-9/h2-13H,14H2,1H3;2-13H,14H2;1-12H,13H2,(H,24,25);2-8,18H,1H3;2-8H,1H3;1-7H,(H,17,18)(H,14,15,16)/q;;;+1;;
InChIKeyQWDGDZDICGJXQI-UHFFFAOYSA-N
MW1693.83 g/mol
LogP19.48
Rot. Bonds15

About 1-benzyl-5-isocyano-3-phenylpyrazolo[5,4-b]pyridine;1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylic acid;3-(3-fluorophenyl)-4-hydroxy-1-methylpyrazolo[4,3-b]pyridin-4-ium;3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridine;methyl 1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylate;3-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

1-benzyl-5-isocyano-3-phenylpyrazolo[5,4-b]pyridine;1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylic acid;3-(3-fluorophenyl)-4-hydroxy-1-methylpyrazolo[4,3-b]pyridin-4-ium;3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridine;methyl 1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylate;3-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 159960599) has the molecular formula C100H76F2N19O7+ and a molecular weight of 1693.83 g/mol. Its IUPAC name is 1-benzyl-5-isocyano-3-phenylpyrazolo[5,4-b]pyridine;1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylic acid;3-(3-fluorophenyl)-4-hydroxy-1-methylpyrazolo[4,3-b]pyridin-4-ium;3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridine;methyl 1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylate;3-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-isocyano-3-phenylpyrazolo[5,4-b]pyridine;1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylic acid;3-(3-fluorophenyl)-4-hydroxy-1-methylpyrazolo[4,3-b]pyridin-4-ium;3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridine;methyl 1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylate;3-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID159960599
Molecular FormulaC100H76F2N19O7+
Molecular Weight1693.83 g/mol
Exact Mass1692.61
IUPAC Name1-benzyl-5-isocyano-3-phenylpyrazolo[5,4-b]pyridine;1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylic acid;3-(3-fluorophenyl)-4-hydroxy-1-methylpyrazolo[4,3-b]pyridin-4-ium;3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridine;methyl 1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylate;3-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCOC(=O)c1cnc2c(c1)c(-c1ccccc1)nn2Cc1ccccc1.Cn1nc(-c2cccc(F)c2)c2c1ccc[n+]2O.Cn1nc(-c2cccc(F)c2)c2ncccc21.O=C(O)c1cnc2c(c1)c(-c1ccccc1)nn2Cc1ccccc1.O=C(O)c1cnc2n[nH]c(-c3ccccc3)c2c1.[C-]#[N+]c1cnc2c(c1)c(-c1ccccc1)nn2Cc1ccccc1
InChIInChI=1S/C21H17N3O2.C20H14N4.C20H15N3O2.C13H11FN3O.C13H10FN3.C13H9N3O2/c1-26-21(25)17-12-18-19(16-10-6-3-7-11-16)23-24(20(18)22-13-17)14-15-8-4-2-5-9-15;1-21-17-12-18-19(16-10-6-3-7-11-16)23-24(20(18)22-13-17)14-15-8-4-2-5-9-15;24-20(25)16-11-17-18(15-9-5-2-6-10-15)22-23(19(17)21-12-16)13-14-7-3-1-4-8-14;1-16-11-6-3-7-17(18)13(11)12(15-16)9-4-2-5-10(14)8-9;1-17-11-6-3-7-15-13(11)12(16-17)9-4-2-5-10(14)8-9;17-13(18)9-6-10-11(8-4-2-1-3-5-8)15-16-12(10)14-7-9/h2-13H,14H2,1H3;2-13H,14H2;1-12H,13H2,(H,24,25);2-8,18H,1H3;2-8H,1H3;1-7H,(H,17,18)(H,14,15,16)/q;;;+1;;
InChIKeyQWDGDZDICGJXQI-UHFFFAOYSA-N
XLogP19.48
TPSA311.60 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001693.83
LogP ≤ 519.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-benzyl-5-isocyano-3-phenylpyrazolo[5,4-b]pyridine;1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylic acid;3-(3-fluorophenyl)-4-hydroxy-1-methylpyrazolo[4,3-b]pyridin-4-ium;3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridine;methyl 1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylate;3-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylic acid with MolForge

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Related Compounds

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CID 157539700
Tert-butyl 2-[2-(2,5-difluorophenyl)imidazo[1,2-a]pyridin-7-yl]acetate;bis(2-(2,5-difluorophenyl)imidazo[1,2-a]pyridin-7-amine);2-(2,5-difluorophenyl)imidazo[1,2-a]pyridine-7-carboxylic acid;2-hydroxy-1-[1-methyl-4-(1-methylimidazol-4-yl)pyrazol-5-yl]ethanone;methyl 2-(2,5-difluorophenyl)imidazo[1,2-a]pyridine-7-carboxylate;methyl 2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pyridine-4-carboxylate;hydrochloride
CID 160037266
ethyl 4-chloro-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylic acid
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N,N-dimethyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;(5-fluoro-1H-indazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;[4-hydroxy-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1-methylindazol-3-yl)methanone;1H-indazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(1-methylindazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(6-methyl-1H-indazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(7-prop-1-en-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid;1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propan-1-one
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CID 162214259
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5-(2-fluorophenyl)-2-(5-methyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl 2-[[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]benzoate;2-(5-methyl-3-pyridinyl)-N-(1,2-oxazol-3-ylmethyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
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CID 157326796

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-isocyano-3-phenylpyrazolo[5,4-b]pyridine;1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylic acid;3-(3-fluorophenyl)-4-hydroxy-1-methylpyrazolo[4,3-b]pyridin-4-ium;3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridine;methyl 1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylate;3-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 1-benzyl-5-isocyano-3-phenylpyrazolo[5,4-b]pyridine;1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylic acid;3-(3-fluorophenyl)-4-hydroxy-1-methylpyrazolo[4,3-b]pyridin-4-ium;3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridine;methyl 1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylate;3-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 159960599) is 1-benzyl-5-isocyano-3-phenylpyrazolo[5,4-b]pyridine;1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylic acid;3-(3-fluorophenyl)-4-hydroxy-1-methylpyrazolo[4,3-b]pyridin-4-ium;3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridine;methyl 1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylate;3-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-isocyano-3-phenylpyrazolo[5,4-b]pyridine;1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylic acid;3-(3-fluorophenyl)-4-hydroxy-1-methylpyrazolo[4,3-b]pyridin-4-ium;3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridine;methyl 1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylate;3-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 1-benzyl-5-isocyano-3-phenylpyrazolo[5,4-b]pyridine;1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylic acid;3-(3-fluorophenyl)-4-hydroxy-1-methylpyrazolo[4,3-b]pyridin-4-ium;3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridine;methyl 1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylate;3-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylic acid is COC(=O)c1cnc2c(c1)c(-c1ccccc1)nn2Cc1ccccc1.Cn1nc(-c2cccc(F)c2)c2c1ccc[n+]2O.Cn1nc(-c2cccc(F)c2)c2ncccc21.O=C(O)c1cnc2c(c1)c(-c1ccccc1)nn2Cc1ccccc1.O=C(O)c1cnc2n[nH]c(-c3ccccc3)c2c1.[C-]#[N+]c1cnc2c(c1)c(-c1ccccc1)nn2Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-isocyano-3-phenylpyrazolo[5,4-b]pyridine;1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylic acid;3-(3-fluorophenyl)-4-hydroxy-1-methylpyrazolo[4,3-b]pyridin-4-ium;3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridine;methyl 1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylate;3-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is QWDGDZDICGJXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2.C20H14N4.C20H15N3O2.C13H11FN3O.C13H10FN3.C13H9N3O2/c1-26-21(25)17-12-18-19(16-10-6-3-7-11-16)23-24(20(18)22-13-17)14-15-8-4-2-5-9-15;1-21-17-12-18-19(16-10-6-3-7-11-16)23-24(20(18)22-13-17)14-15-8-4-2-5-9-15;24-20(25)16-11-17-18(15-9-5-2-6-10-15)22-23(19(17)21-12-16)13-14-7-3-1-4-8-14;1-16-11-6-3-7-17(18)13(11)12(15-16)9-4-2-5-10(14)8-9;1-17-11-6-3-7-15-13(11)12(16-17)9-4-2-5-10(14)8-9;17-13(18)9-6-10-11(8-4-2-1-3-5-8)15-16-12(10)14-7-9/h2-13H,14H2,1H3;2-13H,14H2;1-12H,13H2,(H,24,25);2-8,18H,1H3;2-8H,1H3;1-7H,(H,17,18)(H,14,15,16)/q;;;+1;;.
What are the key properties of 1-benzyl-5-isocyano-3-phenylpyrazolo[5,4-b]pyridine;1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylic acid;3-(3-fluorophenyl)-4-hydroxy-1-methylpyrazolo[4,3-b]pyridin-4-ium;3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridine;methyl 1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylate;3-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylic acid?
1-benzyl-5-isocyano-3-phenylpyrazolo[5,4-b]pyridine;1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylic acid;3-(3-fluorophenyl)-4-hydroxy-1-methylpyrazolo[4,3-b]pyridin-4-ium;3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridine;methyl 1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylate;3-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 1693.83 g/mol, XLogP of 19.48, 15 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-isocyano-3-phenylpyrazolo[5,4-b]pyridine;1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylic acid;3-(3-fluorophenyl)-4-hydroxy-1-methylpyrazolo[4,3-b]pyridin-4-ium;3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridine;methyl 1-benzyl-3-phenylpyrazolo[5,4-b]pyridine-5-carboxylate;3-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 159960599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).