ethyl 5-amino-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]pyrazole-4-carboxylate

C13H22N4O3 — CID 95619585

IUPACethyl 5-amino-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CCN2CCOC[C@@H]2C)c1N
InChIInChI=1S/C13H22N4O3/c1-3-20-13(18)11-8-15-17(12(11)14)5-4-16-6-7-19-9-10(16)2/h8,10H,3-7,9,14H2,1-2H3/t10-/m0/s1
InChIKeyDJVLVOMAKIIXOK-JTQLQIEISA-N
MW282.34 g/mol
LogP0.36
Rot. Bonds5

About ethyl 5-amino-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]pyrazole-4-carboxylate

ethyl 5-amino-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]pyrazole-4-carboxylate (PubChem CID 95619585) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl 5-amino-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]pyrazole-4-carboxylate
PubChem CID95619585
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Nameethyl 5-amino-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CCN2CCOC[C@@H]2C)c1N
InChIInChI=1S/C13H22N4O3/c1-3-20-13(18)11-8-15-17(12(11)14)5-4-16-6-7-19-9-10(16)2/h8,10H,3-7,9,14H2,1-2H3/t10-/m0/s1
InChIKeyDJVLVOMAKIIXOK-JTQLQIEISA-N
XLogP0.36
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]pyrazole-4-carboxylate (CID 95619585) is ethyl 5-amino-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(CCN2CCOC[C@@H]2C)c1N.
What is the InChIKey of ethyl 5-amino-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]pyrazole-4-carboxylate?
The InChIKey is DJVLVOMAKIIXOK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22N4O3/c1-3-20-13(18)11-8-15-17(12(11)14)5-4-16-6-7-19-9-10(16)2/h8,10H,3-7,9,14H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl 5-amino-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]pyrazole-4-carboxylate?
ethyl 5-amino-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]pyrazole-4-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 95619585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).