ethyl 3-amino-1-(oxan-4-yl)pyrazole-4-carboxylate

C11H17N3O3 — CID 141184172

IUPACethyl 3-amino-1-(oxan-4-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C2CCOCC2)nc1N
InChIInChI=1S/C11H17N3O3/c1-2-17-11(15)9-7-14(13-10(9)12)8-3-5-16-6-4-8/h7-8H,2-6H2,1H3,(H2,12,13)
InChIKeyBSUKNLLNSKKJPQ-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.99
Rot. Bonds3

About ethyl 3-amino-1-(oxan-4-yl)pyrazole-4-carboxylate

ethyl 3-amino-1-(oxan-4-yl)pyrazole-4-carboxylate (PubChem CID 141184172) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 3-amino-1-(oxan-4-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-(oxan-4-yl)pyrazole-4-carboxylate
PubChem CID141184172
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Nameethyl 3-amino-1-(oxan-4-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C2CCOCC2)nc1N
InChIInChI=1S/C11H17N3O3/c1-2-17-11(15)9-7-14(13-10(9)12)8-3-5-16-6-4-8/h7-8H,2-6H2,1H3,(H2,12,13)
InChIKeyBSUKNLLNSKKJPQ-UHFFFAOYSA-N
XLogP0.99
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-1-(oxan-4-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-1-(oxan-4-yl)pyrazole-4-carboxylate (CID 141184172) is ethyl 3-amino-1-(oxan-4-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-(oxan-4-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-1-(oxan-4-yl)pyrazole-4-carboxylate is CCOC(=O)c1cn(C2CCOCC2)nc1N.
What is the InChIKey of ethyl 3-amino-1-(oxan-4-yl)pyrazole-4-carboxylate?
The InChIKey is BSUKNLLNSKKJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-2-17-11(15)9-7-14(13-10(9)12)8-3-5-16-6-4-8/h7-8H,2-6H2,1H3,(H2,12,13).
What are the key properties of ethyl 3-amino-1-(oxan-4-yl)pyrazole-4-carboxylate?
ethyl 3-amino-1-(oxan-4-yl)pyrazole-4-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-1-(oxan-4-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 141184172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).