3-bromo-1-[(6-butyl-2-pyridinyl)methyl]-4-nitroindazole

C17H17BrN4O2 — CID 174692778

IUPAC3-bromo-1-[(6-butyl-2-pyridinyl)methyl]-4-nitroindazole
SMILESCCCCc1cccc(Cn2nc(Br)c3c([N+](=O)[O-])cccc32)n1
InChIInChI=1S/C17H17BrN4O2/c1-2-3-6-12-7-4-8-13(19-12)11-21-14-9-5-10-15(22(23)24)16(14)17(18)20-21/h4-5,7-10H,2-3,6,11H2,1H3
InChIKeyPQEQHBFWZTYYKB-UHFFFAOYSA-N
MW389.25 g/mol
LogP4.49
Rot. Bonds6

About 3-bromo-1-[(6-butyl-2-pyridinyl)methyl]-4-nitroindazole

3-bromo-1-[(6-butyl-2-pyridinyl)methyl]-4-nitroindazole (PubChem CID 174692778) has the molecular formula C17H17BrN4O2 and a molecular weight of 389.25 g/mol. Its IUPAC name is 3-bromo-1-[(6-butyl-2-pyridinyl)methyl]-4-nitroindazole.

Molecular Properties

Compound Name3-bromo-1-[(6-butyl-2-pyridinyl)methyl]-4-nitroindazole
PubChem CID174692778
Molecular FormulaC17H17BrN4O2
Molecular Weight389.25 g/mol
Exact Mass388.05
IUPAC Name3-bromo-1-[(6-butyl-2-pyridinyl)methyl]-4-nitroindazole
SMILESCCCCc1cccc(Cn2nc(Br)c3c([N+](=O)[O-])cccc32)n1
InChIInChI=1S/C17H17BrN4O2/c1-2-3-6-12-7-4-8-13(19-12)11-21-14-9-5-10-15(22(23)24)16(14)17(18)20-21/h4-5,7-10H,2-3,6,11H2,1H3
InChIKeyPQEQHBFWZTYYKB-UHFFFAOYSA-N
XLogP4.49
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(6-butyl-2-pyridinyl)methyl]-4-nitroindazole?
The IUPAC name of 3-bromo-1-[(6-butyl-2-pyridinyl)methyl]-4-nitroindazole (CID 174692778) is 3-bromo-1-[(6-butyl-2-pyridinyl)methyl]-4-nitroindazole.
What is the SMILES notation for 3-bromo-1-[(6-butyl-2-pyridinyl)methyl]-4-nitroindazole?
The canonical SMILES for 3-bromo-1-[(6-butyl-2-pyridinyl)methyl]-4-nitroindazole is CCCCc1cccc(Cn2nc(Br)c3c([N+](=O)[O-])cccc32)n1.
What is the InChIKey of 3-bromo-1-[(6-butyl-2-pyridinyl)methyl]-4-nitroindazole?
The InChIKey is PQEQHBFWZTYYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O2/c1-2-3-6-12-7-4-8-13(19-12)11-21-14-9-5-10-15(22(23)24)16(14)17(18)20-21/h4-5,7-10H,2-3,6,11H2,1H3.
What are the key properties of 3-bromo-1-[(6-butyl-2-pyridinyl)methyl]-4-nitroindazole?
3-bromo-1-[(6-butyl-2-pyridinyl)methyl]-4-nitroindazole has a molecular weight of 389.25 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(6-butyl-2-pyridinyl)methyl]-4-nitroindazole is sourced from PubChem (CID 174692778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).