ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-2,3,3a,4,5,7a-hexahydro-1H-indazole-3-carboxylate

C13H21N3O3 — CID 140517911

IUPACethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-2,3,3a,4,5,7a-hexahydro-1H-indazole-3-carboxylate
SMILESCCOC(=O)C1NNC2C(=O)/C(=C\N(C)C)CCC12
InChIInChI=1S/C13H21N3O3/c1-4-19-13(18)11-9-6-5-8(7-16(2)3)12(17)10(9)14-15-11/h7,9-11,14-15H,4-6H2,1-3H3/b8-7-
InChIKeyRWSNMZLHJRKELC-FPLPWBNLSA-N
MW267.33 g/mol
LogP-0.18
Rot. Bonds3

About ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-2,3,3a,4,5,7a-hexahydro-1H-indazole-3-carboxylate

ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-2,3,3a,4,5,7a-hexahydro-1H-indazole-3-carboxylate (PubChem CID 140517911) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-2,3,3a,4,5,7a-hexahydro-1H-indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-2,3,3a,4,5,7a-hexahydro-1H-indazole-3-carboxylate
PubChem CID140517911
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Nameethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-2,3,3a,4,5,7a-hexahydro-1H-indazole-3-carboxylate
SMILESCCOC(=O)C1NNC2C(=O)/C(=C\N(C)C)CCC12
InChIInChI=1S/C13H21N3O3/c1-4-19-13(18)11-9-6-5-8(7-16(2)3)12(17)10(9)14-15-11/h7,9-11,14-15H,4-6H2,1-3H3/b8-7-
InChIKeyRWSNMZLHJRKELC-FPLPWBNLSA-N
XLogP-0.18
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-2,3,3a,4,5,7a-hexahydro-1H-indazole-3-carboxylate?
The IUPAC name of ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-2,3,3a,4,5,7a-hexahydro-1H-indazole-3-carboxylate (CID 140517911) is ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-2,3,3a,4,5,7a-hexahydro-1H-indazole-3-carboxylate.
What is the SMILES notation for ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-2,3,3a,4,5,7a-hexahydro-1H-indazole-3-carboxylate?
The canonical SMILES for ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-2,3,3a,4,5,7a-hexahydro-1H-indazole-3-carboxylate is CCOC(=O)C1NNC2C(=O)/C(=C\N(C)C)CCC12.
What is the InChIKey of ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-2,3,3a,4,5,7a-hexahydro-1H-indazole-3-carboxylate?
The InChIKey is RWSNMZLHJRKELC-FPLPWBNLSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-4-19-13(18)11-9-6-5-8(7-16(2)3)12(17)10(9)14-15-11/h7,9-11,14-15H,4-6H2,1-3H3/b8-7-.
What are the key properties of ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-2,3,3a,4,5,7a-hexahydro-1H-indazole-3-carboxylate?
ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-2,3,3a,4,5,7a-hexahydro-1H-indazole-3-carboxylate has a molecular weight of 267.33 g/mol, XLogP of -0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-2,3,3a,4,5,7a-hexahydro-1H-indazole-3-carboxylate is sourced from PubChem (CID 140517911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).