ethyl 2-(3-carbamoyl-6-cyanoindazol-1-yl)acetate

C13H12N4O3 — CID 130300163

IUPACethyl 2-(3-carbamoyl-6-cyanoindazol-1-yl)acetate
SMILESCCOC(=O)Cn1nc(C(N)=O)c2ccc(C#N)cc21
InChIInChI=1S/C13H12N4O3/c1-2-20-11(18)7-17-10-5-8(6-14)3-4-9(10)12(16-17)13(15)19/h3-5H,2,7H2,1H3,(H2,15,19)
InChIKeyXMWVAOMJJAVSCU-UHFFFAOYSA-N
MW272.26 g/mol
LogP0.57
Rot. Bonds4

About ethyl 2-(3-carbamoyl-6-cyanoindazol-1-yl)acetate

ethyl 2-(3-carbamoyl-6-cyanoindazol-1-yl)acetate (PubChem CID 130300163) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is ethyl 2-(3-carbamoyl-6-cyanoindazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-carbamoyl-6-cyanoindazol-1-yl)acetate
PubChem CID130300163
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Nameethyl 2-(3-carbamoyl-6-cyanoindazol-1-yl)acetate
SMILESCCOC(=O)Cn1nc(C(N)=O)c2ccc(C#N)cc21
InChIInChI=1S/C13H12N4O3/c1-2-20-11(18)7-17-10-5-8(6-14)3-4-9(10)12(16-17)13(15)19/h3-5H,2,7H2,1H3,(H2,15,19)
InChIKeyXMWVAOMJJAVSCU-UHFFFAOYSA-N
XLogP0.57
TPSA111.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-carbamoyl-6-cyanoindazol-1-yl)acetate?
The IUPAC name of ethyl 2-(3-carbamoyl-6-cyanoindazol-1-yl)acetate (CID 130300163) is ethyl 2-(3-carbamoyl-6-cyanoindazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3-carbamoyl-6-cyanoindazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(3-carbamoyl-6-cyanoindazol-1-yl)acetate is CCOC(=O)Cn1nc(C(N)=O)c2ccc(C#N)cc21.
What is the InChIKey of ethyl 2-(3-carbamoyl-6-cyanoindazol-1-yl)acetate?
The InChIKey is XMWVAOMJJAVSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-2-20-11(18)7-17-10-5-8(6-14)3-4-9(10)12(16-17)13(15)19/h3-5H,2,7H2,1H3,(H2,15,19).
What are the key properties of ethyl 2-(3-carbamoyl-6-cyanoindazol-1-yl)acetate?
ethyl 2-(3-carbamoyl-6-cyanoindazol-1-yl)acetate has a molecular weight of 272.26 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-carbamoyl-6-cyanoindazol-1-yl)acetate is sourced from PubChem (CID 130300163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).