ethyl 1-tert-butyl-6-(dimethylaminomethylidene)-7-hydroxy-5,7-dihydro-4H-indazole-3-carboxylate

C17H27N3O3 — CID 123540330

IUPACethyl 1-tert-butyl-6-(dimethylaminomethylidene)-7-hydroxy-5,7-dihydro-4H-indazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)(C)C)c2c1CCC(=CN(C)C)C2O
InChIInChI=1S/C17H27N3O3/c1-7-23-16(22)13-12-9-8-11(10-19(5)6)15(21)14(12)20(18-13)17(2,3)4/h10,15,21H,7-9H2,1-6H3
InChIKeyINFNCQLRNBLNKX-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.24
Rot. Bonds3

About ethyl 1-tert-butyl-6-(dimethylaminomethylidene)-7-hydroxy-5,7-dihydro-4H-indazole-3-carboxylate

ethyl 1-tert-butyl-6-(dimethylaminomethylidene)-7-hydroxy-5,7-dihydro-4H-indazole-3-carboxylate (PubChem CID 123540330) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is ethyl 1-tert-butyl-6-(dimethylaminomethylidene)-7-hydroxy-5,7-dihydro-4H-indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-tert-butyl-6-(dimethylaminomethylidene)-7-hydroxy-5,7-dihydro-4H-indazole-3-carboxylate
PubChem CID123540330
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nameethyl 1-tert-butyl-6-(dimethylaminomethylidene)-7-hydroxy-5,7-dihydro-4H-indazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)(C)C)c2c1CCC(=CN(C)C)C2O
InChIInChI=1S/C17H27N3O3/c1-7-23-16(22)13-12-9-8-11(10-19(5)6)15(21)14(12)20(18-13)17(2,3)4/h10,15,21H,7-9H2,1-6H3
InChIKeyINFNCQLRNBLNKX-UHFFFAOYSA-N
XLogP2.24
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-tert-butyl-6-(dimethylaminomethylidene)-7-hydroxy-5,7-dihydro-4H-indazole-3-carboxylate?
The IUPAC name of ethyl 1-tert-butyl-6-(dimethylaminomethylidene)-7-hydroxy-5,7-dihydro-4H-indazole-3-carboxylate (CID 123540330) is ethyl 1-tert-butyl-6-(dimethylaminomethylidene)-7-hydroxy-5,7-dihydro-4H-indazole-3-carboxylate.
What is the SMILES notation for ethyl 1-tert-butyl-6-(dimethylaminomethylidene)-7-hydroxy-5,7-dihydro-4H-indazole-3-carboxylate?
The canonical SMILES for ethyl 1-tert-butyl-6-(dimethylaminomethylidene)-7-hydroxy-5,7-dihydro-4H-indazole-3-carboxylate is CCOC(=O)c1nn(C(C)(C)C)c2c1CCC(=CN(C)C)C2O.
What is the InChIKey of ethyl 1-tert-butyl-6-(dimethylaminomethylidene)-7-hydroxy-5,7-dihydro-4H-indazole-3-carboxylate?
The InChIKey is INFNCQLRNBLNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-7-23-16(22)13-12-9-8-11(10-19(5)6)15(21)14(12)20(18-13)17(2,3)4/h10,15,21H,7-9H2,1-6H3.
What are the key properties of ethyl 1-tert-butyl-6-(dimethylaminomethylidene)-7-hydroxy-5,7-dihydro-4H-indazole-3-carboxylate?
ethyl 1-tert-butyl-6-(dimethylaminomethylidene)-7-hydroxy-5,7-dihydro-4H-indazole-3-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-tert-butyl-6-(dimethylaminomethylidene)-7-hydroxy-5,7-dihydro-4H-indazole-3-carboxylate is sourced from PubChem (CID 123540330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).