ethyl 6-amino-3-[(3-nitrobenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

C16H14N6O5 — CID 57385641

IUPACethyl 6-amino-3-[(3-nitrobenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cc2c(NC(=O)c3cccc([N+](=O)[O-])c3)n[nH]c2nc1N
InChIInChI=1S/C16H14N6O5/c1-2-27-16(24)10-7-11-13(18-12(10)17)20-21-14(11)19-15(23)8-4-3-5-9(6-8)22(25)26/h3-7H,2H2,1H3,(H4,17,18,19,20,21,23)
InChIKeyOHUXZFLXMKCVMH-UHFFFAOYSA-N
MW370.33 g/mol
LogP1.88
Rot. Bonds5

About ethyl 6-amino-3-[(3-nitrobenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 6-amino-3-[(3-nitrobenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 57385641) has the molecular formula C16H14N6O5 and a molecular weight of 370.33 g/mol. Its IUPAC name is ethyl 6-amino-3-[(3-nitrobenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-3-[(3-nitrobenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID57385641
Molecular FormulaC16H14N6O5
Molecular Weight370.33 g/mol
Exact Mass370.10
IUPAC Nameethyl 6-amino-3-[(3-nitrobenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cc2c(NC(=O)c3cccc([N+](=O)[O-])c3)n[nH]c2nc1N
InChIInChI=1S/C16H14N6O5/c1-2-27-16(24)10-7-11-13(18-12(10)17)20-21-14(11)19-15(23)8-4-3-5-9(6-8)22(25)26/h3-7H,2H2,1H3,(H4,17,18,19,20,21,23)
InChIKeyOHUXZFLXMKCVMH-UHFFFAOYSA-N
XLogP1.88
TPSA166.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-amino-3-[(3-carbamoylbenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 57385640
ethyl 6-amino-3-(1,3-benzodioxole-5-carbonylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 57385645
ethyl 4-ethyl-2-[(3-nitrobenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 23775517
3-nitro-N-(4-oxo-1H-cinnolin-3-yl)benzamide
CID 3937825
3-(dimethylamino)propyl 6-amino-3-[(4-methoxybenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 163656820
tert-butyl 2-[(3-nitrobenzoyl)amino]pyridine-3-carboxylate
CID 172749572
4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23822165
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate
CID 3383146
ethyl 2-methyl-6-(3-nitrophenyl)pyridine-3-carboxylate
CID 115917495
5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[(3-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
CID 121438506
N-(2,6-diethylphenyl)-3-nitrobenzamide
CID 731505
ethyl 6-[(3-nitrophenyl)carbamoyl]pyridine-2-carboxylate
CID 3334727

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-3-[(3-nitrobenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 6-amino-3-[(3-nitrobenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate (CID 57385641) is ethyl 6-amino-3-[(3-nitrobenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 6-amino-3-[(3-nitrobenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 6-amino-3-[(3-nitrobenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cc2c(NC(=O)c3cccc([N+](=O)[O-])c3)n[nH]c2nc1N.
What is the InChIKey of ethyl 6-amino-3-[(3-nitrobenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is OHUXZFLXMKCVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O5/c1-2-27-16(24)10-7-11-13(18-12(10)17)20-21-14(11)19-15(23)8-4-3-5-9(6-8)22(25)26/h3-7H,2H2,1H3,(H4,17,18,19,20,21,23).
What are the key properties of ethyl 6-amino-3-[(3-nitrobenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 6-amino-3-[(3-nitrobenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 370.33 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-3-[(3-nitrobenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 57385641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).