2-[5-isocyano-6-(4-isocyanophenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol

C27H17N5O — CID 156672541

IUPAC2-[5-isocyano-6-(4-isocyanophenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol
SMILES[C-]#[N+]c1ccc(-c2nc3c(c(C)nn3-c3ccccc3)c(-c3ccccc3O)c2[N+]#[C-])cc1
InChIInChI=1S/C27H17N5O/c1-17-23-24(21-11-7-8-12-22(21)33)26(29-3)25(18-13-15-19(28-2)16-14-18)30-27(23)32(31-17)20-9-5-4-6-10-20/h4-16,33H,1H3
InChIKeyIZHWMCVOZIVPPO-UHFFFAOYSA-N
MW427.47 g/mol
LogP6.87
Rot. Bonds3

About 2-[5-isocyano-6-(4-isocyanophenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol

2-[5-isocyano-6-(4-isocyanophenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol (PubChem CID 156672541) has the molecular formula C27H17N5O and a molecular weight of 427.47 g/mol. Its IUPAC name is 2-[5-isocyano-6-(4-isocyanophenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol.

Molecular Properties

Compound Name2-[5-isocyano-6-(4-isocyanophenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol
PubChem CID156672541
Molecular FormulaC27H17N5O
Molecular Weight427.47 g/mol
Exact Mass427.14
IUPAC Name2-[5-isocyano-6-(4-isocyanophenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol
SMILES[C-]#[N+]c1ccc(-c2nc3c(c(C)nn3-c3ccccc3)c(-c3ccccc3O)c2[N+]#[C-])cc1
InChIInChI=1S/C27H17N5O/c1-17-23-24(21-11-7-8-12-22(21)33)26(29-3)25(18-13-15-19(28-2)16-14-18)30-27(23)32(31-17)20-9-5-4-6-10-20/h4-16,33H,1H3
InChIKeyIZHWMCVOZIVPPO-UHFFFAOYSA-N
XLogP6.87
TPSA59.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
2-(5-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-6-yl)phenol
CID 139193360
3,9,10-trimethyl-5-phenyl-4,5,7-triazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-1,3,6,8,10,12(19),13,15,17-nonaene
CID 102196244
19-(4-methoxyphenyl)-14-methyl-16-phenyl-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),14,18-tetraene
CID 53472994
[4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]thiourea
CID 10862088
(E)-(3,10-dimethyl-5,15-diphenyl-4,5,7,14-tetrazatetracyclo[7.6.1.02,6.013,16]hexadeca-1,3,6,9,11,13(16),14-heptaen-8-ylidene)-phenylmethanol
CID 177409101
8-(4-methoxyphenyl)-6,12-dimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,12-pentaen-10-one
CID 155808502

Frequently Asked Questions

What is the IUPAC name of 2-[5-isocyano-6-(4-isocyanophenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol?
The IUPAC name of 2-[5-isocyano-6-(4-isocyanophenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol (CID 156672541) is 2-[5-isocyano-6-(4-isocyanophenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol.
What is the SMILES notation for 2-[5-isocyano-6-(4-isocyanophenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol?
The canonical SMILES for 2-[5-isocyano-6-(4-isocyanophenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol is [C-]#[N+]c1ccc(-c2nc3c(c(C)nn3-c3ccccc3)c(-c3ccccc3O)c2[N+]#[C-])cc1.
What is the InChIKey of 2-[5-isocyano-6-(4-isocyanophenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol?
The InChIKey is IZHWMCVOZIVPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N5O/c1-17-23-24(21-11-7-8-12-22(21)33)26(29-3)25(18-13-15-19(28-2)16-14-18)30-27(23)32(31-17)20-9-5-4-6-10-20/h4-16,33H,1H3.
What are the key properties of 2-[5-isocyano-6-(4-isocyanophenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol?
2-[5-isocyano-6-(4-isocyanophenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol has a molecular weight of 427.47 g/mol, XLogP of 6.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-isocyano-6-(4-isocyanophenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol is sourced from PubChem (CID 156672541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).