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

C27H31N5O3 — CID 6918789

IUPACethyl 4-[3-(diethylaminomethyl)-4-hydroxyanilino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2-c2ccccc2)c1Nc1ccc(O)c(CN(CC)CC)c1
InChIInChI=1S/C27H31N5O3/c1-5-31(6-2)17-19-15-20(13-14-23(19)33)29-25-22(27(34)35-7-3)16-28-26-24(25)18(4)30-32(26)21-11-9-8-10-12-21/h8-16,33H,5-7,17H2,1-4H3,(H,28,29)
InChIKeyNFQXLMGYJDIOMQ-UHFFFAOYSA-N
MW473.58 g/mol
LogP5.20
Rot. Bonds9

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

ethyl 4-[3-(diethylaminomethyl)-4-hydroxyanilino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 6918789) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is ethyl 4-[3-(diethylaminomethyl)-4-hydroxyanilino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(diethylaminomethyl)-4-hydroxyanilino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID6918789
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Nameethyl 4-[3-(diethylaminomethyl)-4-hydroxyanilino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2-c2ccccc2)c1Nc1ccc(O)c(CN(CC)CC)c1
InChIInChI=1S/C27H31N5O3/c1-5-31(6-2)17-19-15-20(13-14-23(19)33)29-25-22(27(34)35-7-3)16-28-26-24(25)18(4)30-32(26)21-11-9-8-10-12-21/h8-16,33H,5-7,17H2,1-4H3,(H,28,29)
InChIKeyNFQXLMGYJDIOMQ-UHFFFAOYSA-N
XLogP5.20
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-Dimethyl-1-pyrazolyl)-4-(4-hydroxyanilino)-5-pyrimidinecarboxylic acid ethyl ester
CID 1968565
(2-hydroxyphenyl)[3-methyl-1-(pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]methanone
CID 16259746
ethyl 4-[(4-methoxybenzyl)amino]-1-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 1481686
(2-hydroxy-5-methylphenyl)(3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 901814
(2-hydroxyphenyl)(3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 1211941
(5-fluoro-2-hydroxyphenyl)(3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 4884005
Ethyl 4-[3-(diethylaminomethyl)-4-hydroxyanilino]-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 6918790
Ethyl 4-(4-hydroxyanilino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 11406597
Ethyl 4-(4-hydroxyanilino)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 11476465
4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
CID 9604961
4-(3-Hydroxy-4-methyl-phenylamino)-5-methyl-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid methyl ester
CID 9818223
4-(3-Methoxyanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 9966486

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(diethylaminomethyl)-4-hydroxyanilino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[3-(diethylaminomethyl)-4-hydroxyanilino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 6918789) is ethyl 4-[3-(diethylaminomethyl)-4-hydroxyanilino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-(diethylaminomethyl)-4-hydroxyanilino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-(diethylaminomethyl)-4-hydroxyanilino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c(C)nn2-c2ccccc2)c1Nc1ccc(O)c(CN(CC)CC)c1.
What is the InChIKey of ethyl 4-[3-(diethylaminomethyl)-4-hydroxyanilino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is NFQXLMGYJDIOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-5-31(6-2)17-19-15-20(13-14-23(19)33)29-25-22(27(34)35-7-3)16-28-26-24(25)18(4)30-32(26)21-11-9-8-10-12-21/h8-16,33H,5-7,17H2,1-4H3,(H,28,29).
What are the key properties of ethyl 4-[3-(diethylaminomethyl)-4-hydroxyanilino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-[3-(diethylaminomethyl)-4-hydroxyanilino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 473.58 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(diethylaminomethyl)-4-hydroxyanilino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 6918789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).