tert-butyl 5-bromo-3-[3-(dimethylamino)prop-1-ynyl]indazole-1-carboxylate

C17H20BrN3O2 — CID 101165541

IUPACtert-butyl 5-bromo-3-[3-(dimethylamino)prop-1-ynyl]indazole-1-carboxylate
SMILESCN(C)CC#Cc1nn(C(=O)OC(C)(C)C)c2ccc(Br)cc12
InChIInChI=1S/C17H20BrN3O2/c1-17(2,3)23-16(22)21-15-9-8-12(18)11-13(15)14(19-21)7-6-10-20(4)5/h8-9,11H,10H2,1-5H3
InChIKeyROAVPPYWBYLOMD-UHFFFAOYSA-N
MW378.27 g/mol
LogP3.50
Rot. Bonds1

About tert-butyl 5-bromo-3-[3-(dimethylamino)prop-1-ynyl]indazole-1-carboxylate

tert-butyl 5-bromo-3-[3-(dimethylamino)prop-1-ynyl]indazole-1-carboxylate (PubChem CID 101165541) has the molecular formula C17H20BrN3O2 and a molecular weight of 378.27 g/mol. Its IUPAC name is tert-butyl 5-bromo-3-[3-(dimethylamino)prop-1-ynyl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-3-[3-(dimethylamino)prop-1-ynyl]indazole-1-carboxylate
PubChem CID101165541
Molecular FormulaC17H20BrN3O2
Molecular Weight378.27 g/mol
Exact Mass377.07
IUPAC Nametert-butyl 5-bromo-3-[3-(dimethylamino)prop-1-ynyl]indazole-1-carboxylate
SMILESCN(C)CC#Cc1nn(C(=O)OC(C)(C)C)c2ccc(Br)cc12
InChIInChI=1S/C17H20BrN3O2/c1-17(2,3)23-16(22)21-15-9-8-12(18)11-13(15)14(19-21)7-6-10-20(4)5/h8-9,11H,10H2,1-5H3
InChIKeyROAVPPYWBYLOMD-UHFFFAOYSA-N
XLogP3.50
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-1H-indazole, N1-BOC protected
CID 22832025
6-Bromo-1H-indazole, N1-BOC protected
CID 37819135
3-(Bromomethyl)-1H-indazole, N1-BOC protected
CID 10804951
5-bromo-2,3-dimethyl-2H-indazole
CID 11499567
5-Bromo-1-methylindazole-3-boronic acid, pinacol ester
CID 72220873
5-bromo-3-ethynyl-1-methyl-1H-indazole
CID 165985492
Tert-butyl 3-[3-(dimethylamino)prop-1-ynyl]-5-(3-hydroxyprop-1-ynyl)indazole-1-carboxylate
CID 11473659
tert-Butyl 5-bromo-3-iodo-1H-indazole-1-carboxylate
CID 53439660
Tert-butyl 3-(bromomethyl)-6-fluoro-1H-indazole-1-carboxylate
CID 10568325
tert-Butyl 3-bromo-5-fluoro-1H-indazole-1-carboxylate
CID 44203206
1-Boc-5-bromo-6-fluoro-3-methyl-1H-indazole
CID 53408119
Tert-butyl 3-(bromomethyl)-7-fluoro-1H-indazole-1-carboxylate
CID 70306182

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3-[3-(dimethylamino)prop-1-ynyl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-3-[3-(dimethylamino)prop-1-ynyl]indazole-1-carboxylate (CID 101165541) is tert-butyl 5-bromo-3-[3-(dimethylamino)prop-1-ynyl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-3-[3-(dimethylamino)prop-1-ynyl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-3-[3-(dimethylamino)prop-1-ynyl]indazole-1-carboxylate is CN(C)CC#Cc1nn(C(=O)OC(C)(C)C)c2ccc(Br)cc12.
What is the InChIKey of tert-butyl 5-bromo-3-[3-(dimethylamino)prop-1-ynyl]indazole-1-carboxylate?
The InChIKey is ROAVPPYWBYLOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O2/c1-17(2,3)23-16(22)21-15-9-8-12(18)11-13(15)14(19-21)7-6-10-20(4)5/h8-9,11H,10H2,1-5H3.
What are the key properties of tert-butyl 5-bromo-3-[3-(dimethylamino)prop-1-ynyl]indazole-1-carboxylate?
tert-butyl 5-bromo-3-[3-(dimethylamino)prop-1-ynyl]indazole-1-carboxylate has a molecular weight of 378.27 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-3-[3-(dimethylamino)prop-1-ynyl]indazole-1-carboxylate is sourced from PubChem (CID 101165541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).