5-bromo-3-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;1-[5-bromo-3-(1-methylpyrazol-4-yl)-1-tritylindazol-6-yl]but-3-en-2-one;methane

C68H65Br2N9O3 — CID 162223567

IUPAC5-bromo-3-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;1-[5-bromo-3-(1-methylpyrazol-4-yl)-1-tritylindazol-6-yl]but-3-en-2-one;methane
SMILESC.C.C.C.C=CC(=O)Cc1cc2c(cc1Br)c(-c1cnn(C)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.Cn1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc([N+](=O)[O-])c(Br)cc23)cn1
InChIInChI=1S/C34H27BrN4O.C30H22BrN5O2.4CH4/c1-3-29(40)19-24-20-32-30(21-31(24)35)33(25-22-36-38(2)23-25)37-39(32)34(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28;1-34-20-21(19-32-34)29-25-17-26(31)28(36(37)38)18-27(25)35(33-29)30(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24;;;;/h3-18,20-23H,1,19H2,2H3;2-20H,1H3;4*1H4
InChIKeyZULLSJMWALYXHW-UHFFFAOYSA-N
MW1216.14 g/mol
LogP16.83
Rot. Bonds14

About 5-bromo-3-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;1-[5-bromo-3-(1-methylpyrazol-4-yl)-1-tritylindazol-6-yl]but-3-en-2-one;methane

5-bromo-3-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;1-[5-bromo-3-(1-methylpyrazol-4-yl)-1-tritylindazol-6-yl]but-3-en-2-one;methane (PubChem CID 162223567) has the molecular formula C68H65Br2N9O3 and a molecular weight of 1216.14 g/mol. Its IUPAC name is 5-bromo-3-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;1-[5-bromo-3-(1-methylpyrazol-4-yl)-1-tritylindazol-6-yl]but-3-en-2-one;methane.

Molecular Properties

Compound Name5-bromo-3-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;1-[5-bromo-3-(1-methylpyrazol-4-yl)-1-tritylindazol-6-yl]but-3-en-2-one;methane
PubChem CID162223567
Molecular FormulaC68H65Br2N9O3
Molecular Weight1216.14 g/mol
Exact Mass1213.36
IUPAC Name5-bromo-3-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;1-[5-bromo-3-(1-methylpyrazol-4-yl)-1-tritylindazol-6-yl]but-3-en-2-one;methane
SMILESC.C.C.C.C=CC(=O)Cc1cc2c(cc1Br)c(-c1cnn(C)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.Cn1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc([N+](=O)[O-])c(Br)cc23)cn1
InChIInChI=1S/C34H27BrN4O.C30H22BrN5O2.4CH4/c1-3-29(40)19-24-20-32-30(21-31(24)35)33(25-22-36-38(2)23-25)37-39(32)34(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28;1-34-20-21(19-32-34)29-25-17-26(31)28(36(37)38)18-27(25)35(33-29)30(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24;;;;/h3-18,20-23H,1,19H2,2H3;2-20H,1H3;4*1H4
InChIKeyZULLSJMWALYXHW-UHFFFAOYSA-N
XLogP16.83
TPSA131.49 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001216.14
LogP ≤ 516.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

5-Bromo-3-iodo-6-nitro-1-tritylindazole;5-bromo-3-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 159520899
5-Bromo-3-iodo-6-nitro-1-tritylindazole;5-bromo-3-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 160154337
5-Bromo-3-iodo-6-nitro-1-tritylindazole;5-bromo-3-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 160859990
5-Bromo-3-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;1-[5-bromo-3-(1-methylpyrazol-4-yl)-1-tritylindazol-6-yl]but-3-en-2-one
CID 161175702
6-Bromo-3-(1-methylpyrazol-4-yl)-1,8-dihydrobenzo[f]isoindol-7-one;1-[5-bromo-3-(1-methylpyrazol-4-yl)-1-tritylindazol-6-yl]but-3-en-2-one;methane
CID 161593596
1-[5-Bromo-3-(1-methylpyrazol-4-yl)-1-tritylindazol-6-yl]but-3-en-2-one;1-(1-methylpyrazol-4-yl)-3,5-dihydrobenzo[f]isoindol-6-one
CID 161944411
1-[5-Bromo-3-(1-methylpyrazol-4-yl)-1-tritylindazol-6-yl]but-3-en-2-one
CID 161175703

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;1-[5-bromo-3-(1-methylpyrazol-4-yl)-1-tritylindazol-6-yl]but-3-en-2-one;methane?
The IUPAC name of 5-bromo-3-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;1-[5-bromo-3-(1-methylpyrazol-4-yl)-1-tritylindazol-6-yl]but-3-en-2-one;methane (CID 162223567) is 5-bromo-3-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;1-[5-bromo-3-(1-methylpyrazol-4-yl)-1-tritylindazol-6-yl]but-3-en-2-one;methane.
What is the SMILES notation for 5-bromo-3-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;1-[5-bromo-3-(1-methylpyrazol-4-yl)-1-tritylindazol-6-yl]but-3-en-2-one;methane?
The canonical SMILES for 5-bromo-3-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;1-[5-bromo-3-(1-methylpyrazol-4-yl)-1-tritylindazol-6-yl]but-3-en-2-one;methane is C.C.C.C.C=CC(=O)Cc1cc2c(cc1Br)c(-c1cnn(C)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.Cn1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc([N+](=O)[O-])c(Br)cc23)cn1.
What is the InChIKey of 5-bromo-3-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;1-[5-bromo-3-(1-methylpyrazol-4-yl)-1-tritylindazol-6-yl]but-3-en-2-one;methane?
The InChIKey is ZULLSJMWALYXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27BrN4O.C30H22BrN5O2.4CH4/c1-3-29(40)19-24-20-32-30(21-31(24)35)33(25-22-36-38(2)23-25)37-39(32)34(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28;1-34-20-21(19-32-34)29-25-17-26(31)28(36(37)38)18-27(25)35(33-29)30(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24;;;;/h3-18,20-23H,1,19H2,2H3;2-20H,1H3;4*1H4.
What are the key properties of 5-bromo-3-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;1-[5-bromo-3-(1-methylpyrazol-4-yl)-1-tritylindazol-6-yl]but-3-en-2-one;methane?
5-bromo-3-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;1-[5-bromo-3-(1-methylpyrazol-4-yl)-1-tritylindazol-6-yl]but-3-en-2-one;methane has a molecular weight of 1216.14 g/mol, XLogP of 16.83, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(1-methylpyrazol-4-yl)-6-nitro-1-tritylindazole;1-[5-bromo-3-(1-methylpyrazol-4-yl)-1-tritylindazol-6-yl]but-3-en-2-one;methane is sourced from PubChem (CID 162223567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).