4-[4-bromo-6-chloro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]but-3-yn-1-ol

C17H22BrClN2O2Si — CID 177326996

IUPAC4-[4-bromo-6-chloro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]but-3-yn-1-ol
SMILESC[Si](C)(C)CCOCn1ncc2c(Br)c(C#CCCO)c(Cl)cc21
InChIInChI=1S/C17H22BrClN2O2Si/c1-24(2,3)9-8-23-12-21-16-10-15(19)13(6-4-5-7-22)17(18)14(16)11-20-21/h10-11,22H,5,7-9,12H2,1-3H3
InChIKeyCGICMKVNFLOBDC-UHFFFAOYSA-N
MW429.82 g/mol
LogP4.50
Rot. Bonds6

About 4-[4-bromo-6-chloro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]but-3-yn-1-ol

4-[4-bromo-6-chloro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]but-3-yn-1-ol (PubChem CID 177326996) has the molecular formula C17H22BrClN2O2Si and a molecular weight of 429.82 g/mol. Its IUPAC name is 4-[4-bromo-6-chloro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-bromo-6-chloro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]but-3-yn-1-ol
PubChem CID177326996
Molecular FormulaC17H22BrClN2O2Si
Molecular Weight429.82 g/mol
Exact Mass428.03
IUPAC Name4-[4-bromo-6-chloro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]but-3-yn-1-ol
SMILESC[Si](C)(C)CCOCn1ncc2c(Br)c(C#CCCO)c(Cl)cc21
InChIInChI=1S/C17H22BrClN2O2Si/c1-24(2,3)9-8-23-12-21-16-10-15(19)13(6-4-5-7-22)17(18)14(16)11-20-21/h10-11,22H,5,7-9,12H2,1-3H3
InChIKeyCGICMKVNFLOBDC-UHFFFAOYSA-N
XLogP4.50
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.82
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(6-bromo-4-chloroindazol-1-yl)methoxy]ethyl-trimethylsilane
CID 177341411
2-[(6-chloro-5-methylindazol-1-yl)methoxy]ethyl-trimethylsilane
CID 176896044
[7-chloro-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methanol
CID 163209326
5-bromo-1-(2-trimethylsilylethoxymethyl)indazole-6-carboxylic acid
CID 153498713
2-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]acetonitrile
CID 171832869
2-[(4,5-dimethylindazol-1-yl)methoxy]ethyl-trimethylsilane
CID 174041088
2-[(5-chloropyrazolo[4,3-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane
CID 140850911
2-[(4,5-dimethylpyrazol-1-yl)methoxy]ethyl-trimethylsilane
CID 156784527
4-bromo-5-(2-hydroxyethoxy)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
CID 152639581
trimethyl-[2-(thieno[2,3-d]pyrazol-1-ylmethoxy)ethyl]silane
CID 141109595
2-[(5,6-dimethoxyindazol-1-yl)methoxy]ethyl-trimethylsilane
CID 71009206
2-[(7-bromopyrazolo[4,3-c]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 140869978

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-6-chloro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]but-3-yn-1-ol?
The IUPAC name of 4-[4-bromo-6-chloro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]but-3-yn-1-ol (CID 177326996) is 4-[4-bromo-6-chloro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-bromo-6-chloro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-bromo-6-chloro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]but-3-yn-1-ol is C[Si](C)(C)CCOCn1ncc2c(Br)c(C#CCCO)c(Cl)cc21.
What is the InChIKey of 4-[4-bromo-6-chloro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]but-3-yn-1-ol?
The InChIKey is CGICMKVNFLOBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrClN2O2Si/c1-24(2,3)9-8-23-12-21-16-10-15(19)13(6-4-5-7-22)17(18)14(16)11-20-21/h10-11,22H,5,7-9,12H2,1-3H3.
What are the key properties of 4-[4-bromo-6-chloro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]but-3-yn-1-ol?
4-[4-bromo-6-chloro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]but-3-yn-1-ol has a molecular weight of 429.82 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-6-chloro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]but-3-yn-1-ol is sourced from PubChem (CID 177326996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).