5-bromo-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole;5-butyl-5-ethenylnonane;5-ethenyl-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole

C45H55BrN8O4 — CID 158323282

IUPAC5-bromo-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole;5-butyl-5-ethenylnonane;5-ethenyl-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole
SMILESC=CC(CCCC)(CCCC)CCCC.C=Cc1cc2c(-c3ccnc(C)c3)nn(C)c2cc1[N+](=O)[O-].Cc1cc(-c2nn(C)c3cc([N+](=O)[O-])c(Br)cc23)ccn1
InChIInChI=1S/C16H14N4O2.C15H30.C14H11BrN4O2/c1-4-11-8-13-15(9-14(11)20(21)22)19(3)18-16(13)12-5-6-17-10(2)7-12;1-5-9-12-15(8-4,13-10-6-2)14-11-7-3;1-8-5-9(3-4-16-8)14-10-6-11(15)13(19(20)21)7-12(10)18(2)17-14/h4-9H,1H2,2-3H3;8H,4-7,9-14H2,1-3H3;3-7H,1-2H3
InChIKeyGPCJWAKZFHNGCG-UHFFFAOYSA-N
MW851.89 g/mol
LogP12.84
Rot. Bonds15

About 5-bromo-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole;5-butyl-5-ethenylnonane;5-ethenyl-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole

5-bromo-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole;5-butyl-5-ethenylnonane;5-ethenyl-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole (PubChem CID 158323282) has the molecular formula C45H55BrN8O4 and a molecular weight of 851.89 g/mol. Its IUPAC name is 5-bromo-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole;5-butyl-5-ethenylnonane;5-ethenyl-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole.

Molecular Properties

Compound Name5-bromo-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole;5-butyl-5-ethenylnonane;5-ethenyl-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole
PubChem CID158323282
Molecular FormulaC45H55BrN8O4
Molecular Weight851.89 g/mol
Exact Mass850.35
IUPAC Name5-bromo-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole;5-butyl-5-ethenylnonane;5-ethenyl-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole
SMILESC=CC(CCCC)(CCCC)CCCC.C=Cc1cc2c(-c3ccnc(C)c3)nn(C)c2cc1[N+](=O)[O-].Cc1cc(-c2nn(C)c3cc([N+](=O)[O-])c(Br)cc23)ccn1
InChIInChI=1S/C16H14N4O2.C15H30.C14H11BrN4O2/c1-4-11-8-13-15(9-14(11)20(21)22)19(3)18-16(13)12-5-6-17-10(2)7-12;1-5-9-12-15(8-4,13-10-6-2)14-11-7-3;1-8-5-9(3-4-16-8)14-10-6-11(15)13(19(20)21)7-12(10)18(2)17-14/h4-9H,1H2,2-3H3;8H,4-7,9-14H2,1-3H3;3-7H,1-2H3
InChIKeyGPCJWAKZFHNGCG-UHFFFAOYSA-N
XLogP12.84
TPSA147.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.89
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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3-(4-bromophenyl)-8-methyl-1-(3-nitrophenyl)-1H-pyrazolo[4,3-c]quinoline
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5-bromo-3-(1-methyl-1H-pyrazol-4-yl)-6-nitro-1-trityl-1H-indazole
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5-bromo-3-(2-methylpyridin-4-yl)-6-nitro-1-trityl-1H-indazole
CID 117680169
5-Bromo-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole
CID 118924538
5-(Bromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole
CID 122495614
5-Bromo-6-nitro-1-tritylindazole;5-ethenyl-6-nitro-1-tritylindazole
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CID 157057515
5-Bromo-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole;1-methyl-3-(2-methyl-4-pyridinyl)-6-nitro-5-prop-2-enylindazole;tributyl(prop-2-enyl)stannane
CID 157276866
5-bromo-3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazole;methane;methyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate
CID 157334388
3-Bromo-5-methyl-6-nitro-1-tritylindazole;methane;5-methyl-6-nitro-3-pyridin-4-yl-1-tritylindazole;pyridin-4-ylboronic acid
CID 157924377

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole;5-butyl-5-ethenylnonane;5-ethenyl-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole?
The IUPAC name of 5-bromo-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole;5-butyl-5-ethenylnonane;5-ethenyl-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole (CID 158323282) is 5-bromo-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole;5-butyl-5-ethenylnonane;5-ethenyl-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole.
What is the SMILES notation for 5-bromo-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole;5-butyl-5-ethenylnonane;5-ethenyl-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole?
The canonical SMILES for 5-bromo-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole;5-butyl-5-ethenylnonane;5-ethenyl-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole is C=CC(CCCC)(CCCC)CCCC.C=Cc1cc2c(-c3ccnc(C)c3)nn(C)c2cc1[N+](=O)[O-].Cc1cc(-c2nn(C)c3cc([N+](=O)[O-])c(Br)cc23)ccn1.
What is the InChIKey of 5-bromo-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole;5-butyl-5-ethenylnonane;5-ethenyl-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole?
The InChIKey is GPCJWAKZFHNGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2.C15H30.C14H11BrN4O2/c1-4-11-8-13-15(9-14(11)20(21)22)19(3)18-16(13)12-5-6-17-10(2)7-12;1-5-9-12-15(8-4,13-10-6-2)14-11-7-3;1-8-5-9(3-4-16-8)14-10-6-11(15)13(19(20)21)7-12(10)18(2)17-14/h4-9H,1H2,2-3H3;8H,4-7,9-14H2,1-3H3;3-7H,1-2H3.
What are the key properties of 5-bromo-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole;5-butyl-5-ethenylnonane;5-ethenyl-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole?
5-bromo-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole;5-butyl-5-ethenylnonane;5-ethenyl-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole has a molecular weight of 851.89 g/mol, XLogP of 12.84, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole;5-butyl-5-ethenylnonane;5-ethenyl-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole is sourced from PubChem (CID 158323282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).