ethyl 1-(3-iodophenyl)-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 6-methoxy-2H-pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3-iodophenyl)boronic acid

C30H29BI2N8O8 — CID 160773698

IUPACethyl 1-(3-iodophenyl)-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 6-methoxy-2H-pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3-iodophenyl)boronic acid
SMILESCCOC(=O)c1[nH]nc2nc(OC)ncc12.CCOC(=O)c1nn(-c2cccc(I)c2)c2nc(OC)ncc12.OB(O)c1cccc(I)c1
InChIInChI=1S/C15H13IN4O3.C9H10N4O3.C6H6BIO2/c1-3-23-14(21)12-11-8-17-15(22-2)18-13(11)20(19-12)10-6-4-5-9(16)7-10;1-3-16-8(14)6-5-4-10-9(15-2)11-7(5)13-12-6;8-6-3-1-2-5(4-6)7(9)10/h4-8H,3H2,1-2H3;4H,3H2,1-2H3,(H,10,11,12,13);1-4,9-10H
InChIKeyRZQUDSQQGPKWGF-UHFFFAOYSA-N
MW894.23 g/mol
LogP3.11
Rot. Bonds8

About ethyl 1-(3-iodophenyl)-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 6-methoxy-2H-pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3-iodophenyl)boronic acid

ethyl 1-(3-iodophenyl)-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 6-methoxy-2H-pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3-iodophenyl)boronic acid (PubChem CID 160773698) has the molecular formula C30H29BI2N8O8 and a molecular weight of 894.23 g/mol. Its IUPAC name is ethyl 1-(3-iodophenyl)-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 6-methoxy-2H-pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3-iodophenyl)boronic acid.

Molecular Properties

Compound Nameethyl 1-(3-iodophenyl)-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 6-methoxy-2H-pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3-iodophenyl)boronic acid
PubChem CID160773698
Molecular FormulaC30H29BI2N8O8
Molecular Weight894.23 g/mol
Exact Mass894.03
IUPAC Nameethyl 1-(3-iodophenyl)-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 6-methoxy-2H-pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3-iodophenyl)boronic acid
SMILESCCOC(=O)c1[nH]nc2nc(OC)ncc12.CCOC(=O)c1nn(-c2cccc(I)c2)c2nc(OC)ncc12.OB(O)c1cccc(I)c1
InChIInChI=1S/C15H13IN4O3.C9H10N4O3.C6H6BIO2/c1-3-23-14(21)12-11-8-17-15(22-2)18-13(11)20(19-12)10-6-4-5-9(16)7-10;1-3-16-8(14)6-5-4-10-9(15-2)11-7(5)13-12-6;8-6-3-1-2-5(4-6)7(9)10/h4-8H,3H2,1-2H3;4H,3H2,1-2H3,(H,10,11,12,13);1-4,9-10H
InChIKeyRZQUDSQQGPKWGF-UHFFFAOYSA-N
XLogP3.11
TPSA209.58 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.23
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze ethyl 1-(3-iodophenyl)-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 6-methoxy-2H-pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3-iodophenyl)boronic acid with MolForge

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Related Compounds

(5-ethoxycarbonyl-6-methoxy-3-pyridinyl)boronic acid
CID 170902896
1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 144792770
ethyl 1-phenyl-5,6,7,8-tetrahydropyrazolo[5,4-b]quinoline-3-carboxylate
CID 46197405
ethyl 1-(3-bromophenyl)-4-methoxy-6-oxopyridazine-3-carboxylate
CID 7386837
ethyl 1-(2,4-dimethoxypyrimidin-5-yl)-4-ethyl-5-propan-2-ylpyrazole-3-carboxylate
CID 123620191
ethyl 6-oxo-1-phenyl-4-[(3,4,5-trimethoxybenzoyl)amino]pyridazine-3-carboxylate
CID 16839258
ethyl 1-(3-chlorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxylate
CID 54706485
ethyl 5-acetamido-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 7502080
[3-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-methoxyphenyl]boronic acid
CID 169399234
ethyl 1-(3-bromophenyl)-4-ethoxy-6-oxopyridazine-3-carboxylate
CID 7386784
ethyl 5-(ethoxycarbonylamino)-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 7502087
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-iodophenyl)-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 6-methoxy-2H-pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3-iodophenyl)boronic acid?
The IUPAC name of ethyl 1-(3-iodophenyl)-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 6-methoxy-2H-pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3-iodophenyl)boronic acid (CID 160773698) is ethyl 1-(3-iodophenyl)-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 6-methoxy-2H-pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3-iodophenyl)boronic acid.
What is the SMILES notation for ethyl 1-(3-iodophenyl)-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 6-methoxy-2H-pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3-iodophenyl)boronic acid?
The canonical SMILES for ethyl 1-(3-iodophenyl)-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 6-methoxy-2H-pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3-iodophenyl)boronic acid is CCOC(=O)c1[nH]nc2nc(OC)ncc12.CCOC(=O)c1nn(-c2cccc(I)c2)c2nc(OC)ncc12.OB(O)c1cccc(I)c1.
What is the InChIKey of ethyl 1-(3-iodophenyl)-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 6-methoxy-2H-pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3-iodophenyl)boronic acid?
The InChIKey is RZQUDSQQGPKWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IN4O3.C9H10N4O3.C6H6BIO2/c1-3-23-14(21)12-11-8-17-15(22-2)18-13(11)20(19-12)10-6-4-5-9(16)7-10;1-3-16-8(14)6-5-4-10-9(15-2)11-7(5)13-12-6;8-6-3-1-2-5(4-6)7(9)10/h4-8H,3H2,1-2H3;4H,3H2,1-2H3,(H,10,11,12,13);1-4,9-10H.
What are the key properties of ethyl 1-(3-iodophenyl)-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 6-methoxy-2H-pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3-iodophenyl)boronic acid?
ethyl 1-(3-iodophenyl)-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 6-methoxy-2H-pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3-iodophenyl)boronic acid has a molecular weight of 894.23 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-iodophenyl)-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 6-methoxy-2H-pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3-iodophenyl)boronic acid is sourced from PubChem (CID 160773698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).