ethyl 4-(4-hydroxyanilino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate

C22H20N4O3 — CID 11406597

IUPACethyl 4-(4-hydroxyanilino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2-c2ccccc2)c1Nc1ccc(O)cc1
InChIInChI=1S/C22H20N4O3/c1-3-29-22(28)18-13-23-21-19(20(18)24-15-9-11-17(27)12-10-15)14(2)25-26(21)16-7-5-4-6-8-16/h4-13,27H,3H2,1-2H3,(H,23,24)
InChIKeyDNSJTVSEDAQBPT-UHFFFAOYSA-N
MW388.43 g/mol
LogP4.35
Rot. Bonds5

About ethyl 4-(4-hydroxyanilino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 4-(4-hydroxyanilino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 11406597) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is ethyl 4-(4-hydroxyanilino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-hydroxyanilino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID11406597
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Nameethyl 4-(4-hydroxyanilino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2-c2ccccc2)c1Nc1ccc(O)cc1
InChIInChI=1S/C22H20N4O3/c1-3-29-22(28)18-13-23-21-19(20(18)24-15-9-11-17(27)12-10-15)14(2)25-26(21)16-7-5-4-6-8-16/h4-13,27H,3H2,1-2H3,(H,23,24)
InChIKeyDNSJTVSEDAQBPT-UHFFFAOYSA-N
XLogP4.35
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(4-ethylphenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 7423455
ethyl 4-(4-hydroxyanilino)-8-methylquinoline-3-carboxylate;hydrochloride
CID 2790966
4-(3-methoxyanilino)-1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 11292588
5-ethyl-N,3-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-amine
CID 54041189
3-O-ethyl 8-O-methyl 4-(4-hydroxyanilino)quinoline-3,8-dicarboxylate
CID 1191451
ethyl 4-anilino-5,8-dimethoxyquinoline-3-carboxylate
CID 13038487
ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 22322115
1-(4-chlorophenyl)-4-(3-methoxyanilino)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 11189006
ethyl 4-(4-acetamidoanilino)quinoline-3-carboxylate
CID 66715927
ethyl 10-oxo-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate
CID 53483485
ethyl 4-(hydroxymethyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126743036
N-[(2R)-butan-2-yl]-4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 7626608

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-hydroxyanilino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-(4-hydroxyanilino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 11406597) is ethyl 4-(4-hydroxyanilino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-hydroxyanilino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-hydroxyanilino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c(C)nn2-c2ccccc2)c1Nc1ccc(O)cc1.
What is the InChIKey of ethyl 4-(4-hydroxyanilino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is DNSJTVSEDAQBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-3-29-22(28)18-13-23-21-19(20(18)24-15-9-11-17(27)12-10-15)14(2)25-26(21)16-7-5-4-6-8-16/h4-13,27H,3H2,1-2H3,(H,23,24).
What are the key properties of ethyl 4-(4-hydroxyanilino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-(4-hydroxyanilino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 388.43 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-hydroxyanilino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 11406597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).