ethyl 5-(dimethylamino)-1,2-dimethylindazol-2-ium-3-carboxylate

C14H20N3O2+ — CID 134971671

IUPACethyl 5-(dimethylamino)-1,2-dimethylindazol-2-ium-3-carboxylate
SMILESCCOC(=O)c1c2cc(N(C)C)ccc2n(C)[n+]1C
InChIInChI=1S/C14H20N3O2/c1-6-19-14(18)13-11-9-10(15(2)3)7-8-12(11)16(4)17(13)5/h7-9H,6H2,1-5H3/q+1
InChIKeyTUQKFAPHYIXMPS-UHFFFAOYSA-N
MW262.33 g/mol
LogP1.25
Rot. Bonds3

About ethyl 5-(dimethylamino)-1,2-dimethylindazol-2-ium-3-carboxylate

ethyl 5-(dimethylamino)-1,2-dimethylindazol-2-ium-3-carboxylate (PubChem CID 134971671) has the molecular formula C14H20N3O2+ and a molecular weight of 262.33 g/mol. Its IUPAC name is ethyl 5-(dimethylamino)-1,2-dimethylindazol-2-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(dimethylamino)-1,2-dimethylindazol-2-ium-3-carboxylate
PubChem CID134971671
Molecular FormulaC14H20N3O2+
Molecular Weight262.33 g/mol
Exact Mass262.16
IUPAC Nameethyl 5-(dimethylamino)-1,2-dimethylindazol-2-ium-3-carboxylate
SMILESCCOC(=O)c1c2cc(N(C)C)ccc2n(C)[n+]1C
InChIInChI=1S/C14H20N3O2/c1-6-19-14(18)13-11-9-10(15(2)3)7-8-12(11)16(4)17(13)5/h7-9H,6H2,1-5H3/q+1
InChIKeyTUQKFAPHYIXMPS-UHFFFAOYSA-N
XLogP1.25
TPSA38.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(dimethylamino)-1,2-dimethylindazol-2-ium-3-carboxylate?
The IUPAC name of ethyl 5-(dimethylamino)-1,2-dimethylindazol-2-ium-3-carboxylate (CID 134971671) is ethyl 5-(dimethylamino)-1,2-dimethylindazol-2-ium-3-carboxylate.
What is the SMILES notation for ethyl 5-(dimethylamino)-1,2-dimethylindazol-2-ium-3-carboxylate?
The canonical SMILES for ethyl 5-(dimethylamino)-1,2-dimethylindazol-2-ium-3-carboxylate is CCOC(=O)c1c2cc(N(C)C)ccc2n(C)[n+]1C.
What is the InChIKey of ethyl 5-(dimethylamino)-1,2-dimethylindazol-2-ium-3-carboxylate?
The InChIKey is TUQKFAPHYIXMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N3O2/c1-6-19-14(18)13-11-9-10(15(2)3)7-8-12(11)16(4)17(13)5/h7-9H,6H2,1-5H3/q+1.
What are the key properties of ethyl 5-(dimethylamino)-1,2-dimethylindazol-2-ium-3-carboxylate?
ethyl 5-(dimethylamino)-1,2-dimethylindazol-2-ium-3-carboxylate has a molecular weight of 262.33 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(dimethylamino)-1,2-dimethylindazol-2-ium-3-carboxylate is sourced from PubChem (CID 134971671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).