2-[6-(4-chlorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-fluorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-iodophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[5-isocyano-3-methyl-6-(4-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol

C105H71ClFIN16O4 — CID 160929637

IUPAC2-[6-(4-chlorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-fluorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-iodophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[5-isocyano-3-methyl-6-(4-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol
SMILES[C-]#[N+]c1c(-c2ccc(C)cc2)nc2c(c(C)nn2-c2ccccc2)c1-c1ccccc1O.[C-]#[N+]c1c(-c2ccc(Cl)cc2)nc2c(c(C)nn2-c2ccccc2)c1-c1ccccc1O.[C-]#[N+]c1c(-c2ccc(F)cc2)nc2c(c(C)nn2-c2ccccc2)c1-c1ccccc1O.[C-]#[N+]c1c(-c2ccc(I)cc2)nc2c(c(C)nn2-c2ccccc2)c1-c1ccccc1O
InChIInChI=1S/C27H20N4O.C26H17ClN4O.C26H17FN4O.C26H17IN4O/c1-17-13-15-19(16-14-17)25-26(28-3)24(21-11-7-8-12-22(21)32)23-18(2)30-31(27(23)29-25)20-9-5-4-6-10-20;3*1-16-22-23(20-10-6-7-11-21(20)32)25(28-2)24(17-12-14-18(27)15-13-17)29-26(22)31(30-16)19-8-4-3-5-9-19/h4-16,32H,1-2H3;3*3-15,32H,1H3
InChIKeySTCCSXAKIWSYJZ-UHFFFAOYSA-N
MW1802.19 g/mol
LogP26.98
Rot. Bonds12

About 2-[6-(4-chlorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-fluorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-iodophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[5-isocyano-3-methyl-6-(4-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol

2-[6-(4-chlorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-fluorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-iodophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[5-isocyano-3-methyl-6-(4-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol (PubChem CID 160929637) has the molecular formula C105H71ClFIN16O4 and a molecular weight of 1802.19 g/mol. Its IUPAC name is 2-[6-(4-chlorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-fluorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-iodophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[5-isocyano-3-methyl-6-(4-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol.

Molecular Properties

Compound Name2-[6-(4-chlorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-fluorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-iodophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[5-isocyano-3-methyl-6-(4-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol
PubChem CID160929637
Molecular FormulaC105H71ClFIN16O4
Molecular Weight1802.19 g/mol
Exact Mass1800.46
IUPAC Name2-[6-(4-chlorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-fluorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-iodophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[5-isocyano-3-methyl-6-(4-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol
SMILES[C-]#[N+]c1c(-c2ccc(C)cc2)nc2c(c(C)nn2-c2ccccc2)c1-c1ccccc1O.[C-]#[N+]c1c(-c2ccc(Cl)cc2)nc2c(c(C)nn2-c2ccccc2)c1-c1ccccc1O.[C-]#[N+]c1c(-c2ccc(F)cc2)nc2c(c(C)nn2-c2ccccc2)c1-c1ccccc1O.[C-]#[N+]c1c(-c2ccc(I)cc2)nc2c(c(C)nn2-c2ccccc2)c1-c1ccccc1O
InChIInChI=1S/C27H20N4O.C26H17ClN4O.C26H17FN4O.C26H17IN4O/c1-17-13-15-19(16-14-17)25-26(28-3)24(21-11-7-8-12-22(21)32)23-18(2)30-31(27(23)29-25)20-9-5-4-6-10-20;3*1-16-22-23(20-10-6-7-11-21(20)32)25(28-2)24(17-12-14-18(27)15-13-17)29-26(22)31(30-16)19-8-4-3-5-9-19/h4-16,32H,1-2H3;3*3-15,32H,1H3
InChIKeySTCCSXAKIWSYJZ-UHFFFAOYSA-N
XLogP26.98
TPSA221.20 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001802.19
LogP ≤ 526.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[6-(4-chlorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-fluorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-iodophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[5-isocyano-3-methyl-6-(4-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol with MolForge

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Related Compounds

2-[5-isocyano-6-(4-isocyanophenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol
CID 156672541
2-[6-(4-ethylphenyl)-5-isocyano-3-methyl-1-(3-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol
CID 156672530
2-[6-(4-ethylphenyl)-5-isocyano-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol
CID 156672546
carbon dioxide;6-(4-ethylphenyl)-4-(2-ethynylphenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridine;6-(4-ethylphenyl)-5-isocyano-3-methyl-4-(2-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridine
CID 159237164
4-(2-hydroxyphenyl)-6-(3-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile
CID 162655433
15-(4-chlorophenyl)-11-(4-methoxyphenyl)-13-methyl-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene
CID 102159421
2-(5-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-6-yl)phenol
CID 139193360
13-(4-chlorophenyl)-17-(4-methoxyphenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene
CID 102159408
4-azido-5-(2-chloroethyl)-3-(4-chlorophenyl)-6-methyl-1-phenylpyrazolo[3,4-b]pyridine
CID 25148231
4-(4-chlorophenyl)-3,7,7-trimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one
CID 53243028
8,12-bis(4-chlorophenyl)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene
CID 155807564
6,10-dimethyl-4,12-diphenyl-8-pyridin-2-yl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene
CID 11165952

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chlorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-fluorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-iodophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[5-isocyano-3-methyl-6-(4-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol?
The IUPAC name of 2-[6-(4-chlorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-fluorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-iodophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[5-isocyano-3-methyl-6-(4-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol (CID 160929637) is 2-[6-(4-chlorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-fluorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-iodophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[5-isocyano-3-methyl-6-(4-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol.
What is the SMILES notation for 2-[6-(4-chlorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-fluorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-iodophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[5-isocyano-3-methyl-6-(4-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol?
The canonical SMILES for 2-[6-(4-chlorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-fluorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-iodophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[5-isocyano-3-methyl-6-(4-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol is [C-]#[N+]c1c(-c2ccc(C)cc2)nc2c(c(C)nn2-c2ccccc2)c1-c1ccccc1O.[C-]#[N+]c1c(-c2ccc(Cl)cc2)nc2c(c(C)nn2-c2ccccc2)c1-c1ccccc1O.[C-]#[N+]c1c(-c2ccc(F)cc2)nc2c(c(C)nn2-c2ccccc2)c1-c1ccccc1O.[C-]#[N+]c1c(-c2ccc(I)cc2)nc2c(c(C)nn2-c2ccccc2)c1-c1ccccc1O.
What is the InChIKey of 2-[6-(4-chlorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-fluorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-iodophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[5-isocyano-3-methyl-6-(4-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol?
The InChIKey is STCCSXAKIWSYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O.C26H17ClN4O.C26H17FN4O.C26H17IN4O/c1-17-13-15-19(16-14-17)25-26(28-3)24(21-11-7-8-12-22(21)32)23-18(2)30-31(27(23)29-25)20-9-5-4-6-10-20;3*1-16-22-23(20-10-6-7-11-21(20)32)25(28-2)24(17-12-14-18(27)15-13-17)29-26(22)31(30-16)19-8-4-3-5-9-19/h4-16,32H,1-2H3;3*3-15,32H,1H3.
What are the key properties of 2-[6-(4-chlorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-fluorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-iodophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[5-isocyano-3-methyl-6-(4-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol?
2-[6-(4-chlorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-fluorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-iodophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[5-isocyano-3-methyl-6-(4-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol has a molecular weight of 1802.19 g/mol, XLogP of 26.98, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chlorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-fluorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-iodophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[5-isocyano-3-methyl-6-(4-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol is sourced from PubChem (CID 160929637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).