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

C20H23N3O3 — CID 11473659

IUPACtert-butyl 3-[3-(dimethylamino)prop-1-ynyl]-5-(3-hydroxyprop-1-ynyl)indazole-1-carboxylate
SMILESCN(C)CC#Cc1nn(C(=O)OC(C)(C)C)c2ccc(C#CCO)cc12
InChIInChI=1S/C20H23N3O3/c1-20(2,3)26-19(25)23-18-11-10-15(8-7-13-24)14-16(18)17(21-23)9-6-12-22(4)5/h10-11,14,24H,12-13H2,1-5H3
InChIKeyJMXLUWMDSKWVIU-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.08
Rot. Bonds1

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

tert-butyl 3-[3-(dimethylamino)prop-1-ynyl]-5-(3-hydroxyprop-1-ynyl)indazole-1-carboxylate (PubChem CID 11473659) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is tert-butyl 3-[3-(dimethylamino)prop-1-ynyl]-5-(3-hydroxyprop-1-ynyl)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(dimethylamino)prop-1-ynyl]-5-(3-hydroxyprop-1-ynyl)indazole-1-carboxylate
PubChem CID11473659
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Nametert-butyl 3-[3-(dimethylamino)prop-1-ynyl]-5-(3-hydroxyprop-1-ynyl)indazole-1-carboxylate
SMILESCN(C)CC#Cc1nn(C(=O)OC(C)(C)C)c2ccc(C#CCO)cc12
InChIInChI=1S/C20H23N3O3/c1-20(2,3)26-19(25)23-18-11-10-15(8-7-13-24)14-16(18)17(21-23)9-6-12-22(4)5/h10-11,14,24H,12-13H2,1-5H3
InChIKeyJMXLUWMDSKWVIU-UHFFFAOYSA-N
XLogP2.08
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[3-(dimethylamino)prop-1-ynyl]-5-(3-hydroxyprop-1-ynyl)indazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-iodo-1H-indazole-1-carboxylate
CID 11473390
tert-butyl 5-iodo-3-methyl-1H-indazole-1-carboxylate
CID 77174576
1h-Indazole-1-carboxylic acid,5-(aminomethyl)-3-(3-fluorophenyl)-,1,1-dimethylethyl ester
CID 22260694
1h-Indazole-1-carboxylic acid,5-(azidomethyl)-3-(3-fluorophenyl)-,1,1-dimethylethyl ester
CID 22260873
1h-Indazole-1-carboxylic acid,3-(3-fluorophenyl)-5-(iodomethyl)-,1,1-dimethylethyl ester
CID 22261074
tert-butyl 6-fluoro-3-methyl-1H-indazole-1-carboxylate
CID 53779261
Ethyl 3-[(2-fluorophenyl)methyl]indazole-1-carboxylate
CID 58076131
Tert-butyl 5-(bromomethyl)-6-fluoro-3-methylindazole-1-carboxylate
CID 59622926
Tert-butyl 6-fluoro-3,5-dimethylindazole-1-carboxylate
CID 59622944
tert-butyl 5-(4-amino-3,5-difluorophenyl)-3-methyl-1H-indazole-1-carboxylate
CID 66997419
tert-butyl 3-methyl-5-(trifluoromethyl)-1H-indazole-1-carboxylate
CID 86719775
tert-butyl 3-(bromomethyl)-5-(trifluoromethyl)-1H-indazole-1-carboxylate
CID 86719776

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(dimethylamino)prop-1-ynyl]-5-(3-hydroxyprop-1-ynyl)indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(dimethylamino)prop-1-ynyl]-5-(3-hydroxyprop-1-ynyl)indazole-1-carboxylate (CID 11473659) is tert-butyl 3-[3-(dimethylamino)prop-1-ynyl]-5-(3-hydroxyprop-1-ynyl)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(dimethylamino)prop-1-ynyl]-5-(3-hydroxyprop-1-ynyl)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(dimethylamino)prop-1-ynyl]-5-(3-hydroxyprop-1-ynyl)indazole-1-carboxylate is CN(C)CC#Cc1nn(C(=O)OC(C)(C)C)c2ccc(C#CCO)cc12.
What is the InChIKey of tert-butyl 3-[3-(dimethylamino)prop-1-ynyl]-5-(3-hydroxyprop-1-ynyl)indazole-1-carboxylate?
The InChIKey is JMXLUWMDSKWVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-20(2,3)26-19(25)23-18-11-10-15(8-7-13-24)14-16(18)17(21-23)9-6-12-22(4)5/h10-11,14,24H,12-13H2,1-5H3.
What are the key properties of tert-butyl 3-[3-(dimethylamino)prop-1-ynyl]-5-(3-hydroxyprop-1-ynyl)indazole-1-carboxylate?
tert-butyl 3-[3-(dimethylamino)prop-1-ynyl]-5-(3-hydroxyprop-1-ynyl)indazole-1-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(dimethylamino)prop-1-ynyl]-5-(3-hydroxyprop-1-ynyl)indazole-1-carboxylate is sourced from PubChem (CID 11473659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).