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

C46H59BrN8O4Sn — CID 157276866

IUPAC5-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
SMILESC=CC[Sn](CCCC)(CCCC)CCCC.C=CCc1cc2c(-c3ccnc(C)c3)nn(C)c2cc1[N+](=O)[O-].Cc1cc(-c2nn(C)c3cc([N+](=O)[O-])c(Br)cc23)ccn1
InChIInChI=1S/C17H16N4O2.C14H11BrN4O2.3C4H9.C3H5.Sn/c1-4-5-12-9-14-16(10-15(12)21(22)23)20(3)19-17(14)13-6-7-18-11(2)8-13;1-8-5-9(3-4-16-8)14-10-6-11(15)13(19(20)21)7-12(10)18(2)17-14;3*1-3-4-2;1-3-2;/h4,6-10H,1,5H2,2-3H3;3-7H,1-2H3;3*1,3-4H2,2H3;3H,1-2H2;
InChIKeyAZFBAVBUDHSQTM-UHFFFAOYSA-N
MW986.64 g/mol
LogP13.22
Rot. Bonds17

About 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

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 (PubChem CID 157276866) has the molecular formula C46H59BrN8O4Sn and a molecular weight of 986.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID157276866
Molecular FormulaC46H59BrN8O4Sn
Molecular Weight986.64 g/mol
Exact Mass986.29
IUPAC Name5-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
SMILESC=CC[Sn](CCCC)(CCCC)CCCC.C=CCc1cc2c(-c3ccnc(C)c3)nn(C)c2cc1[N+](=O)[O-].Cc1cc(-c2nn(C)c3cc([N+](=O)[O-])c(Br)cc23)ccn1
InChIInChI=1S/C17H16N4O2.C14H11BrN4O2.3C4H9.C3H5.Sn/c1-4-5-12-9-14-16(10-15(12)21(22)23)20(3)19-17(14)13-6-7-18-11(2)8-13;1-8-5-9(3-4-16-8)14-10-6-11(15)13(19(20)21)7-12(10)18(2)17-14;3*1-3-4-2;1-3-2;/h4,6-10H,1,5H2,2-3H3;3-7H,1-2H3;3*1,3-4H2,2H3;3H,1-2H2;
InChIKeyAZFBAVBUDHSQTM-UHFFFAOYSA-N
XLogP13.22
TPSA147.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.64
LogP ≤ 513.22
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

3-(3-bromophenyl)-8-fluoro-1-(3-nitrophenyl)-1H-pyrazolo[4,3-c]quinoline
CID 46251471
3-(3-bromophenyl)-6-fluoro-1-(3-nitrophenyl)-1H-pyrazolo[4,3-c]quinoline
CID 46251473
8-bromo-1-(3-nitrophenyl)-3-phenyl-1H-pyrazolo[4,3-c]quinoline
CID 46251388
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
CID 117680022
5-bromo-3-(2-methylpyridin-4-yl)-6-nitro-1-trityl-1H-indazole
CID 117680169
5-(5-Bromo-2-nitrophenyl)-2-phenylindazole
CID 118144266
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-(5-bromo-3-nitro-2-pyridinyl)-1-methyl-1H-Indazole
CID 137448678
5-(Dibromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole
CID 138559720
5-Bromo-6-nitro-1-tritylindazole;5-ethenyl-6-nitro-1-tritylindazole
CID 141703492

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC[Sn](CCCC)(CCCC)CCCC.C=CCc1cc2c(-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;1-methyl-3-(2-methyl-4-pyridinyl)-6-nitro-5-prop-2-enylindazole;tributyl(prop-2-enyl)stannane?
The InChIKey is AZFBAVBUDHSQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2.C14H11BrN4O2.3C4H9.C3H5.Sn/c1-4-5-12-9-14-16(10-15(12)21(22)23)20(3)19-17(14)13-6-7-18-11(2)8-13;1-8-5-9(3-4-16-8)14-10-6-11(15)13(19(20)21)7-12(10)18(2)17-14;3*1-3-4-2;1-3-2;/h4,6-10H,1,5H2,2-3H3;3-7H,1-2H3;3*1,3-4H2,2H3;3H,1-2H2;.
What are the key properties of 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?
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 has a molecular weight of 986.64 g/mol, XLogP of 13.22, 17 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;1-methyl-3-(2-methyl-4-pyridinyl)-6-nitro-5-prop-2-enylindazole;tributyl(prop-2-enyl)stannane is sourced from PubChem (CID 157276866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).