ethyl 5-amino-1-tert-butyl-4-cyanopyrazole-3-carboxylate

C11H16N4O2 — CID 82589818

IUPACethyl 5-amino-1-tert-butyl-4-cyanopyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)(C)C)c(N)c1C#N
InChIInChI=1S/C11H16N4O2/c1-5-17-10(16)8-7(6-12)9(13)15(14-8)11(2,3)4/h5,13H2,1-4H3
InChIKeyVPGYTXLWFGVNBN-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.27
Rot. Bonds2

About ethyl 5-amino-1-tert-butyl-4-cyanopyrazole-3-carboxylate

ethyl 5-amino-1-tert-butyl-4-cyanopyrazole-3-carboxylate (PubChem CID 82589818) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 5-amino-1-tert-butyl-4-cyanopyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-tert-butyl-4-cyanopyrazole-3-carboxylate
PubChem CID82589818
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Nameethyl 5-amino-1-tert-butyl-4-cyanopyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)(C)C)c(N)c1C#N
InChIInChI=1S/C11H16N4O2/c1-5-17-10(16)8-7(6-12)9(13)15(14-8)11(2,3)4/h5,13H2,1-4H3
InChIKeyVPGYTXLWFGVNBN-UHFFFAOYSA-N
XLogP1.27
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-amino-4-cyano-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxylate
CID 139229205
ethyl 5-amino-1-(1H-benzimidazol-2-yl)-4-cyanopyrazole-3-carboxylate
CID 82589825
ethyl 5-amino-1-(6-chloropyridazin-3-yl)-4-cyanopyrazole-3-carboxylate
CID 11859035
ethyl 5-amino-1-(3-bromophenyl)-4-cyanopyrazole-3-carboxylate
CID 46739210
5-amino-1-tert-butyl-3-(ethylamino)pyrazole-4-carbonitrile
CID 102795655
ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-4-cyanopyrazole-3-carboxylate
CID 82589836
5-amino-1-tert-butylpyrazole-3,4-dicarbonitrile
CID 15389840
ethyl 5-bromo-4-cyano-1H-pyrazole-3-carboxylate
CID 118651490
ethyl 4-amino-5-cyano-1-phenylpyrazole-3-carboxylate
CID 893054
ethyl 5-amino-1-(2,2,2-trifluoroethyl)imidazole-4-carboxylate
CID 53418332
ethyl 5-amino-1-(3,3-dimethylbutan-2-yl)imidazole-4-carboxylate
CID 113458027
ethyl 3-amino-5-tert-butyl-4-cyanothiophene-2-carboxylate
CID 100766853

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-tert-butyl-4-cyanopyrazole-3-carboxylate?
The IUPAC name of ethyl 5-amino-1-tert-butyl-4-cyanopyrazole-3-carboxylate (CID 82589818) is ethyl 5-amino-1-tert-butyl-4-cyanopyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-tert-butyl-4-cyanopyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-amino-1-tert-butyl-4-cyanopyrazole-3-carboxylate is CCOC(=O)c1nn(C(C)(C)C)c(N)c1C#N.
What is the InChIKey of ethyl 5-amino-1-tert-butyl-4-cyanopyrazole-3-carboxylate?
The InChIKey is VPGYTXLWFGVNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-5-17-10(16)8-7(6-12)9(13)15(14-8)11(2,3)4/h5,13H2,1-4H3.
What are the key properties of ethyl 5-amino-1-tert-butyl-4-cyanopyrazole-3-carboxylate?
ethyl 5-amino-1-tert-butyl-4-cyanopyrazole-3-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-tert-butyl-4-cyanopyrazole-3-carboxylate is sourced from PubChem (CID 82589818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).