ethyl 5-amino-4-cyanopyrazole-1-carboxylate

C7H8N4O2 — CID 572731

IUPACethyl 5-amino-4-cyanopyrazole-1-carboxylate
SMILESCCOC(=O)n1ncc(C#N)c1N
InChIInChI=1S/C7H8N4O2/c1-2-13-7(12)11-6(9)5(3-8)4-10-11/h4H,2,9H2,1H3
InChIKeyYTUIXXYRESZOKC-UHFFFAOYSA-N
MW180.17 g/mol
LogP0.34
Rot. Bonds1

About ethyl 5-amino-4-cyanopyrazole-1-carboxylate

ethyl 5-amino-4-cyanopyrazole-1-carboxylate (PubChem CID 572731) has the molecular formula C7H8N4O2 and a molecular weight of 180.17 g/mol. Its IUPAC name is ethyl 5-amino-4-cyanopyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyanopyrazole-1-carboxylate
PubChem CID572731
Molecular FormulaC7H8N4O2
Molecular Weight180.17 g/mol
Exact Mass180.06
IUPAC Nameethyl 5-amino-4-cyanopyrazole-1-carboxylate
SMILESCCOC(=O)n1ncc(C#N)c1N
InChIInChI=1S/C7H8N4O2/c1-2-13-7(12)11-6(9)5(3-8)4-10-11/h4H,2,9H2,1H3
InChIKeyYTUIXXYRESZOKC-UHFFFAOYSA-N
XLogP0.34
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyanopyrazole-1-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyanopyrazole-1-carboxylate (CID 572731) is ethyl 5-amino-4-cyanopyrazole-1-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyanopyrazole-1-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyanopyrazole-1-carboxylate is CCOC(=O)n1ncc(C#N)c1N.
What is the InChIKey of ethyl 5-amino-4-cyanopyrazole-1-carboxylate?
The InChIKey is YTUIXXYRESZOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2/c1-2-13-7(12)11-6(9)5(3-8)4-10-11/h4H,2,9H2,1H3.
What are the key properties of ethyl 5-amino-4-cyanopyrazole-1-carboxylate?
ethyl 5-amino-4-cyanopyrazole-1-carboxylate has a molecular weight of 180.17 g/mol, XLogP of 0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyanopyrazole-1-carboxylate is sourced from PubChem (CID 572731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).