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

C34H27BrN4O — CID 161175703

IUPAC1-[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
InChIInChI=1S/C34H27BrN4O/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/h3-18,20-23H,1,19H2,2H3
InChIKeyYKQKAFBIRPFSMV-UHFFFAOYSA-N
MW587.52 g/mol
LogP7.34
Rot. Bonds8

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

1-[5-bromo-3-(1-methylpyrazol-4-yl)-1-tritylindazol-6-yl]but-3-en-2-one (PubChem CID 161175703) has the molecular formula C34H27BrN4O and a molecular weight of 587.52 g/mol. Its IUPAC name is 1-[5-bromo-3-(1-methylpyrazol-4-yl)-1-tritylindazol-6-yl]but-3-en-2-one.

Molecular Properties

Compound Name1-[5-bromo-3-(1-methylpyrazol-4-yl)-1-tritylindazol-6-yl]but-3-en-2-one
PubChem CID161175703
Molecular FormulaC34H27BrN4O
Molecular Weight587.52 g/mol
Exact Mass586.14
IUPAC Name1-[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
InChIInChI=1S/C34H27BrN4O/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/h3-18,20-23H,1,19H2,2H3
InChIKeyYKQKAFBIRPFSMV-UHFFFAOYSA-N
XLogP7.34
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.52
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 156597568
N-[5-bromo-3-(1-methyl-1H-pyrazol-4-yl)-1-trityl-1H-indazol-6-yl]prop-2-enamide
CID 117679984
[5-Bromo-1-(1-phenylpentyl)indazol-3-yl]-[4-(1-methylpyrazol-4-yl)phenyl]methanone
CID 118959928
(1-Benzyl-5-bromoindazol-3-yl)-(1-methylindazol-5-yl)methanone
CID 118960256
(5-bromo-1H-indazol-3-yl)-(1-methylindazol-6-yl)methanone
CID 118974222
(5-bromo-1H-indazol-3-yl)-[4-(1-methylpyrazol-4-yl)phenyl]methanone
CID 118974232
[5-bromo-1-(1-phenylpentyl)indazol-3-yl]-(1H-indazol-6-yl)methanone
CID 118974282
3-(1-Benzylindazol-6-yl)butan-2-one;1-benzyl-6-iodoindazole
CID 123673338
[5-Bromo-1-(1-phenylpentyl)indazol-3-yl]-(1-methylindazol-6-yl)methanone
CID 145042838
5-Bromo-1-methylindazole;1-(1-methylindazol-5-yl)ethanone
CID 157692745
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-3-(1-methylpyrazol-4-yl)-1-tritylindazol-6-yl]but-3-en-2-one?
The IUPAC name of 1-[5-bromo-3-(1-methylpyrazol-4-yl)-1-tritylindazol-6-yl]but-3-en-2-one (CID 161175703) is 1-[5-bromo-3-(1-methylpyrazol-4-yl)-1-tritylindazol-6-yl]but-3-en-2-one.
What is the SMILES notation for 1-[5-bromo-3-(1-methylpyrazol-4-yl)-1-tritylindazol-6-yl]but-3-en-2-one?
The canonical SMILES for 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.
What is the InChIKey of 1-[5-bromo-3-(1-methylpyrazol-4-yl)-1-tritylindazol-6-yl]but-3-en-2-one?
The InChIKey is YKQKAFBIRPFSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27BrN4O/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/h3-18,20-23H,1,19H2,2H3.
What are the key properties of 1-[5-bromo-3-(1-methylpyrazol-4-yl)-1-tritylindazol-6-yl]but-3-en-2-one?
1-[5-bromo-3-(1-methylpyrazol-4-yl)-1-tritylindazol-6-yl]but-3-en-2-one has a molecular weight of 587.52 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-3-(1-methylpyrazol-4-yl)-1-tritylindazol-6-yl]but-3-en-2-one is sourced from PubChem (CID 161175703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).