2-methoxyethanol;3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-methyl-5-nitroindazole;5-(1-methyl-5-nitroindazol-3-yl)-1H-pyridin-2-one

C32H34N8O9 — CID 161004671

IUPAC2-methoxyethanol;3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-methyl-5-nitroindazole;5-(1-methyl-5-nitroindazol-3-yl)-1H-pyridin-2-one
SMILESCOCCO.COCCOc1ccc(-c2nn(C)c3ccc([N+](=O)[O-])cc23)cn1.Cn1nc(-c2ccc(=O)[nH]c2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H16N4O4.C13H10N4O3.C3H8O2/c1-19-14-5-4-12(20(21)22)9-13(14)16(18-19)11-3-6-15(17-10-11)24-8-7-23-2;1-16-11-4-3-9(17(19)20)6-10(11)13(15-16)8-2-5-12(18)14-7-8;1-5-3-2-4/h3-6,9-10H,7-8H2,1-2H3;2-7H,1H3,(H,14,18);4H,2-3H2,1H3
InChIKeyTWIPZMBRNXQPND-UHFFFAOYSA-N
MW674.67 g/mol
LogP4.03
Rot. Bonds10

About 2-methoxyethanol;3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-methyl-5-nitroindazole;5-(1-methyl-5-nitroindazol-3-yl)-1H-pyridin-2-one

2-methoxyethanol;3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-methyl-5-nitroindazole;5-(1-methyl-5-nitroindazol-3-yl)-1H-pyridin-2-one (PubChem CID 161004671) has the molecular formula C32H34N8O9 and a molecular weight of 674.67 g/mol. Its IUPAC name is 2-methoxyethanol;3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-methyl-5-nitroindazole;5-(1-methyl-5-nitroindazol-3-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name2-methoxyethanol;3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-methyl-5-nitroindazole;5-(1-methyl-5-nitroindazol-3-yl)-1H-pyridin-2-one
PubChem CID161004671
Molecular FormulaC32H34N8O9
Molecular Weight674.67 g/mol
Exact Mass674.24
IUPAC Name2-methoxyethanol;3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-methyl-5-nitroindazole;5-(1-methyl-5-nitroindazol-3-yl)-1H-pyridin-2-one
SMILESCOCCO.COCCOc1ccc(-c2nn(C)c3ccc([N+](=O)[O-])cc23)cn1.Cn1nc(-c2ccc(=O)[nH]c2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H16N4O4.C13H10N4O3.C3H8O2/c1-19-14-5-4-12(20(21)22)9-13(14)16(18-19)11-3-6-15(17-10-11)24-8-7-23-2;1-16-11-4-3-9(17(19)20)6-10(11)13(15-16)8-2-5-12(18)14-7-8;1-5-3-2-4/h3-6,9-10H,7-8H2,1-2H3;2-7H,1H3,(H,14,18);4H,2-3H2,1H3
InChIKeyTWIPZMBRNXQPND-UHFFFAOYSA-N
XLogP4.03
TPSA215.59 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.67
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-methoxyethanol;3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-methyl-5-nitroindazole;5-(1-methyl-5-nitroindazol-3-yl)-1H-pyridin-2-one?
The IUPAC name of 2-methoxyethanol;3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-methyl-5-nitroindazole;5-(1-methyl-5-nitroindazol-3-yl)-1H-pyridin-2-one (CID 161004671) is 2-methoxyethanol;3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-methyl-5-nitroindazole;5-(1-methyl-5-nitroindazol-3-yl)-1H-pyridin-2-one.
What is the SMILES notation for 2-methoxyethanol;3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-methyl-5-nitroindazole;5-(1-methyl-5-nitroindazol-3-yl)-1H-pyridin-2-one?
The canonical SMILES for 2-methoxyethanol;3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-methyl-5-nitroindazole;5-(1-methyl-5-nitroindazol-3-yl)-1H-pyridin-2-one is COCCO.COCCOc1ccc(-c2nn(C)c3ccc([N+](=O)[O-])cc23)cn1.Cn1nc(-c2ccc(=O)[nH]c2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-methoxyethanol;3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-methyl-5-nitroindazole;5-(1-methyl-5-nitroindazol-3-yl)-1H-pyridin-2-one?
The InChIKey is TWIPZMBRNXQPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4.C13H10N4O3.C3H8O2/c1-19-14-5-4-12(20(21)22)9-13(14)16(18-19)11-3-6-15(17-10-11)24-8-7-23-2;1-16-11-4-3-9(17(19)20)6-10(11)13(15-16)8-2-5-12(18)14-7-8;1-5-3-2-4/h3-6,9-10H,7-8H2,1-2H3;2-7H,1H3,(H,14,18);4H,2-3H2,1H3.
What are the key properties of 2-methoxyethanol;3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-methyl-5-nitroindazole;5-(1-methyl-5-nitroindazol-3-yl)-1H-pyridin-2-one?
2-methoxyethanol;3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-methyl-5-nitroindazole;5-(1-methyl-5-nitroindazol-3-yl)-1H-pyridin-2-one has a molecular weight of 674.67 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethanol;3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-methyl-5-nitroindazole;5-(1-methyl-5-nitroindazol-3-yl)-1H-pyridin-2-one is sourced from PubChem (CID 161004671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).