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

C64H49Br2N9O3 — CID 161175702

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
SMILESC=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/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
InChIKeyURTVPMCDFHJGEH-UHFFFAOYSA-N
MW1151.96 g/mol
LogP14.28
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

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 (PubChem CID 161175702) has the molecular formula C64H49Br2N9O3 and a molecular weight of 1151.96 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.

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
PubChem CID161175702
Molecular FormulaC64H49Br2N9O3
Molecular Weight1151.96 g/mol
Exact Mass1149.23
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
SMILESC=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/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
InChIKeyURTVPMCDFHJGEH-UHFFFAOYSA-N
XLogP14.28
TPSA131.49 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.96
LogP ≤ 514.28
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'}

Analyze 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 with MolForge

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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
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
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
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?
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 (CID 161175702) 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.
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?
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 is 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?
The InChIKey is URTVPMCDFHJGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27BrN4O.C30H22BrN5O2/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.
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?
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 has a molecular weight of 1151.96 g/mol, XLogP of 14.28, 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 is sourced from PubChem (CID 161175702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).