2-iodo-4-methyl-5-nitropyridine;6-iodo-4-methylpyridin-3-amine;5-iodo-1H-pyrazolo[3,4-c]pyridine;4-methyl-5-nitropyridin-2-amine;methyl 1H-pyrazolo[3,4-c]pyridine-5-carboxylate;1H-pyrazolo[3,4-c]pyridine-5-carbaldehyde;1H-pyrazolo[3,4-c]pyridin-5-ylmethanol

C46H42I3N19O8 — CID 158178922

IUPAC2-iodo-4-methyl-5-nitropyridine;6-iodo-4-methylpyridin-3-amine;5-iodo-1H-pyrazolo[3,4-c]pyridine;4-methyl-5-nitropyridin-2-amine;methyl 1H-pyrazolo[3,4-c]pyridine-5-carboxylate;1H-pyrazolo[3,4-c]pyridine-5-carbaldehyde;1H-pyrazolo[3,4-c]pyridin-5-ylmethanol
SMILESCOC(=O)c1cc2cn[nH]c2cn1.Cc1cc(I)ncc1N.Cc1cc(I)ncc1[N+](=O)[O-].Cc1cc(N)ncc1[N+](=O)[O-].Ic1cc2cn[nH]c2cn1.O=Cc1cc2cn[nH]c2cn1.OCc1cc2cn[nH]c2cn1
InChIInChI=1S/C8H7N3O2.C7H7N3O.C7H5N3O.C6H4IN3.C6H5IN2O2.C6H7IN2.C6H7N3O2/c1-13-8(12)6-2-5-3-10-11-7(5)4-9-6;2*11-4-6-1-5-2-9-10-7(5)3-8-6;7-6-1-4-2-9-10-5(4)3-8-6;1-4-2-6(7)8-3-5(4)9(10)11;1-4-2-6(7)9-3-5(4)8;1-4-2-6(7)8-3-5(4)9(10)11/h2-4H,1H3,(H,10,11);1-3,11H,4H2,(H,9,10);1-4H,(H,9,10);1-3H,(H,9,10);2-3H,1H3;2-3H,8H2,1H3;2-3H,1H3,(H2,7,8)
InChIKeyFYINAZGZWKHWAF-UHFFFAOYSA-N
MW1369.68 g/mol
LogP7.89
Rot. Bonds5

About 2-iodo-4-methyl-5-nitropyridine;6-iodo-4-methylpyridin-3-amine;5-iodo-1H-pyrazolo[3,4-c]pyridine;4-methyl-5-nitropyridin-2-amine;methyl 1H-pyrazolo[3,4-c]pyridine-5-carboxylate;1H-pyrazolo[3,4-c]pyridine-5-carbaldehyde;1H-pyrazolo[3,4-c]pyridin-5-ylmethanol

2-iodo-4-methyl-5-nitropyridine;6-iodo-4-methylpyridin-3-amine;5-iodo-1H-pyrazolo[3,4-c]pyridine;4-methyl-5-nitropyridin-2-amine;methyl 1H-pyrazolo[3,4-c]pyridine-5-carboxylate;1H-pyrazolo[3,4-c]pyridine-5-carbaldehyde;1H-pyrazolo[3,4-c]pyridin-5-ylmethanol (PubChem CID 158178922) has the molecular formula C46H42I3N19O8 and a molecular weight of 1369.68 g/mol. Its IUPAC name is 2-iodo-4-methyl-5-nitropyridine;6-iodo-4-methylpyridin-3-amine;5-iodo-1H-pyrazolo[3,4-c]pyridine;4-methyl-5-nitropyridin-2-amine;methyl 1H-pyrazolo[3,4-c]pyridine-5-carboxylate;1H-pyrazolo[3,4-c]pyridine-5-carbaldehyde;1H-pyrazolo[3,4-c]pyridin-5-ylmethanol.

Molecular Properties

Compound Name2-iodo-4-methyl-5-nitropyridine;6-iodo-4-methylpyridin-3-amine;5-iodo-1H-pyrazolo[3,4-c]pyridine;4-methyl-5-nitropyridin-2-amine;methyl 1H-pyrazolo[3,4-c]pyridine-5-carboxylate;1H-pyrazolo[3,4-c]pyridine-5-carbaldehyde;1H-pyrazolo[3,4-c]pyridin-5-ylmethanol
PubChem CID158178922
Molecular FormulaC46H42I3N19O8
Molecular Weight1369.68 g/mol
Exact Mass1369.06
IUPAC Name2-iodo-4-methyl-5-nitropyridine;6-iodo-4-methylpyridin-3-amine;5-iodo-1H-pyrazolo[3,4-c]pyridine;4-methyl-5-nitropyridin-2-amine;methyl 1H-pyrazolo[3,4-c]pyridine-5-carboxylate;1H-pyrazolo[3,4-c]pyridine-5-carbaldehyde;1H-pyrazolo[3,4-c]pyridin-5-ylmethanol
SMILESCOC(=O)c1cc2cn[nH]c2cn1.Cc1cc(I)ncc1N.Cc1cc(I)ncc1[N+](=O)[O-].Cc1cc(N)ncc1[N+](=O)[O-].Ic1cc2cn[nH]c2cn1.O=Cc1cc2cn[nH]c2cn1.OCc1cc2cn[nH]c2cn1
InChIInChI=1S/C8H7N3O2.C7H7N3O.C7H5N3O.C6H4IN3.C6H5IN2O2.C6H7IN2.C6H7N3O2/c1-13-8(12)6-2-5-3-10-11-7(5)4-9-6;2*11-4-6-1-5-2-9-10-7(5)3-8-6;7-6-1-4-2-9-10-5(4)3-8-6;1-4-2-6(7)8-3-5(4)9(10)11;1-4-2-6(7)9-3-5(4)8;1-4-2-6(7)8-3-5(4)9(10)11/h2-4H,1H3,(H,10,11);1-3,11H,4H2,(H,9,10);1-4H,(H,9,10);1-3H,(H,9,10);2-3H,1H3;2-3H,8H2,1H3;2-3H,1H3,(H2,7,8)
InChIKeyFYINAZGZWKHWAF-UHFFFAOYSA-N
XLogP7.89
TPSA406.87 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds5
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001369.68
LogP ≤ 57.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-methyl-5-nitropyridine;6-iodo-4-methylpyridin-3-amine;5-iodo-1H-pyrazolo[3,4-c]pyridine;4-methyl-5-nitropyridin-2-amine;methyl 1H-pyrazolo[3,4-c]pyridine-5-carboxylate;1H-pyrazolo[3,4-c]pyridine-5-carbaldehyde;1H-pyrazolo[3,4-c]pyridin-5-ylmethanol?
The IUPAC name of 2-iodo-4-methyl-5-nitropyridine;6-iodo-4-methylpyridin-3-amine;5-iodo-1H-pyrazolo[3,4-c]pyridine;4-methyl-5-nitropyridin-2-amine;methyl 1H-pyrazolo[3,4-c]pyridine-5-carboxylate;1H-pyrazolo[3,4-c]pyridine-5-carbaldehyde;1H-pyrazolo[3,4-c]pyridin-5-ylmethanol (CID 158178922) is 2-iodo-4-methyl-5-nitropyridine;6-iodo-4-methylpyridin-3-amine;5-iodo-1H-pyrazolo[3,4-c]pyridine;4-methyl-5-nitropyridin-2-amine;methyl 1H-pyrazolo[3,4-c]pyridine-5-carboxylate;1H-pyrazolo[3,4-c]pyridine-5-carbaldehyde;1H-pyrazolo[3,4-c]pyridin-5-ylmethanol.
What is the SMILES notation for 2-iodo-4-methyl-5-nitropyridine;6-iodo-4-methylpyridin-3-amine;5-iodo-1H-pyrazolo[3,4-c]pyridine;4-methyl-5-nitropyridin-2-amine;methyl 1H-pyrazolo[3,4-c]pyridine-5-carboxylate;1H-pyrazolo[3,4-c]pyridine-5-carbaldehyde;1H-pyrazolo[3,4-c]pyridin-5-ylmethanol?
The canonical SMILES for 2-iodo-4-methyl-5-nitropyridine;6-iodo-4-methylpyridin-3-amine;5-iodo-1H-pyrazolo[3,4-c]pyridine;4-methyl-5-nitropyridin-2-amine;methyl 1H-pyrazolo[3,4-c]pyridine-5-carboxylate;1H-pyrazolo[3,4-c]pyridine-5-carbaldehyde;1H-pyrazolo[3,4-c]pyridin-5-ylmethanol is COC(=O)c1cc2cn[nH]c2cn1.Cc1cc(I)ncc1N.Cc1cc(I)ncc1[N+](=O)[O-].Cc1cc(N)ncc1[N+](=O)[O-].Ic1cc2cn[nH]c2cn1.O=Cc1cc2cn[nH]c2cn1.OCc1cc2cn[nH]c2cn1.
What is the InChIKey of 2-iodo-4-methyl-5-nitropyridine;6-iodo-4-methylpyridin-3-amine;5-iodo-1H-pyrazolo[3,4-c]pyridine;4-methyl-5-nitropyridin-2-amine;methyl 1H-pyrazolo[3,4-c]pyridine-5-carboxylate;1H-pyrazolo[3,4-c]pyridine-5-carbaldehyde;1H-pyrazolo[3,4-c]pyridin-5-ylmethanol?
The InChIKey is FYINAZGZWKHWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2.C7H7N3O.C7H5N3O.C6H4IN3.C6H5IN2O2.C6H7IN2.C6H7N3O2/c1-13-8(12)6-2-5-3-10-11-7(5)4-9-6;2*11-4-6-1-5-2-9-10-7(5)3-8-6;7-6-1-4-2-9-10-5(4)3-8-6;1-4-2-6(7)8-3-5(4)9(10)11;1-4-2-6(7)9-3-5(4)8;1-4-2-6(7)8-3-5(4)9(10)11/h2-4H,1H3,(H,10,11);1-3,11H,4H2,(H,9,10);1-4H,(H,9,10);1-3H,(H,9,10);2-3H,1H3;2-3H,8H2,1H3;2-3H,1H3,(H2,7,8).
What are the key properties of 2-iodo-4-methyl-5-nitropyridine;6-iodo-4-methylpyridin-3-amine;5-iodo-1H-pyrazolo[3,4-c]pyridine;4-methyl-5-nitropyridin-2-amine;methyl 1H-pyrazolo[3,4-c]pyridine-5-carboxylate;1H-pyrazolo[3,4-c]pyridine-5-carbaldehyde;1H-pyrazolo[3,4-c]pyridin-5-ylmethanol?
2-iodo-4-methyl-5-nitropyridine;6-iodo-4-methylpyridin-3-amine;5-iodo-1H-pyrazolo[3,4-c]pyridine;4-methyl-5-nitropyridin-2-amine;methyl 1H-pyrazolo[3,4-c]pyridine-5-carboxylate;1H-pyrazolo[3,4-c]pyridine-5-carbaldehyde;1H-pyrazolo[3,4-c]pyridin-5-ylmethanol has a molecular weight of 1369.68 g/mol, XLogP of 7.89, 5 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-methyl-5-nitropyridine;6-iodo-4-methylpyridin-3-amine;5-iodo-1H-pyrazolo[3,4-c]pyridine;4-methyl-5-nitropyridin-2-amine;methyl 1H-pyrazolo[3,4-c]pyridine-5-carboxylate;1H-pyrazolo[3,4-c]pyridine-5-carbaldehyde;1H-pyrazolo[3,4-c]pyridin-5-ylmethanol is sourced from PubChem (CID 158178922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).