1-(6-fluoro-3-pyridinyl)-7-methyl-3-(2-methylindazol-4-yl)-6-nitroindazole

C21H15FN6O2 — CID 166054984

IUPAC1-(6-fluoro-3-pyridinyl)-7-methyl-3-(2-methylindazol-4-yl)-6-nitroindazole
SMILESCc1c([N+](=O)[O-])ccc2c(-c3cccc4nn(C)cc34)nn(-c3ccc(F)nc3)c12
InChIInChI=1S/C21H15FN6O2/c1-12-18(28(29)30)8-7-15-20(14-4-3-5-17-16(14)11-26(2)24-17)25-27(21(12)15)13-6-9-19(22)23-10-13/h3-11H,1-2H3
InChIKeyCUYZGWWLBHBUJC-UHFFFAOYSA-N
MW402.39 g/mol
LogP4.33
Rot. Bonds3

About 1-(6-fluoro-3-pyridinyl)-7-methyl-3-(2-methylindazol-4-yl)-6-nitroindazole

1-(6-fluoro-3-pyridinyl)-7-methyl-3-(2-methylindazol-4-yl)-6-nitroindazole (PubChem CID 166054984) has the molecular formula C21H15FN6O2 and a molecular weight of 402.39 g/mol. Its IUPAC name is 1-(6-fluoro-3-pyridinyl)-7-methyl-3-(2-methylindazol-4-yl)-6-nitroindazole.

Molecular Properties

Compound Name1-(6-fluoro-3-pyridinyl)-7-methyl-3-(2-methylindazol-4-yl)-6-nitroindazole
PubChem CID166054984
Molecular FormulaC21H15FN6O2
Molecular Weight402.39 g/mol
Exact Mass402.12
IUPAC Name1-(6-fluoro-3-pyridinyl)-7-methyl-3-(2-methylindazol-4-yl)-6-nitroindazole
SMILESCc1c([N+](=O)[O-])ccc2c(-c3cccc4nn(C)cc34)nn(-c3ccc(F)nc3)c12
InChIInChI=1S/C21H15FN6O2/c1-12-18(28(29)30)8-7-15-20(14-4-3-5-17-16(14)11-26(2)24-17)25-27(21(12)15)13-6-9-19(22)23-10-13/h3-11H,1-2H3
InChIKeyCUYZGWWLBHBUJC-UHFFFAOYSA-N
XLogP4.33
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 1-(6-fluoro-3-pyridinyl)-7-methyl-3-(2-methylindazol-4-yl)-6-nitroindazole?
The IUPAC name of 1-(6-fluoro-3-pyridinyl)-7-methyl-3-(2-methylindazol-4-yl)-6-nitroindazole (CID 166054984) is 1-(6-fluoro-3-pyridinyl)-7-methyl-3-(2-methylindazol-4-yl)-6-nitroindazole.
What is the SMILES notation for 1-(6-fluoro-3-pyridinyl)-7-methyl-3-(2-methylindazol-4-yl)-6-nitroindazole?
The canonical SMILES for 1-(6-fluoro-3-pyridinyl)-7-methyl-3-(2-methylindazol-4-yl)-6-nitroindazole is Cc1c([N+](=O)[O-])ccc2c(-c3cccc4nn(C)cc34)nn(-c3ccc(F)nc3)c12.
What is the InChIKey of 1-(6-fluoro-3-pyridinyl)-7-methyl-3-(2-methylindazol-4-yl)-6-nitroindazole?
The InChIKey is CUYZGWWLBHBUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN6O2/c1-12-18(28(29)30)8-7-15-20(14-4-3-5-17-16(14)11-26(2)24-17)25-27(21(12)15)13-6-9-19(22)23-10-13/h3-11H,1-2H3.
What are the key properties of 1-(6-fluoro-3-pyridinyl)-7-methyl-3-(2-methylindazol-4-yl)-6-nitroindazole?
1-(6-fluoro-3-pyridinyl)-7-methyl-3-(2-methylindazol-4-yl)-6-nitroindazole has a molecular weight of 402.39 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-3-pyridinyl)-7-methyl-3-(2-methylindazol-4-yl)-6-nitroindazole is sourced from PubChem (CID 166054984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).