ethyl 4-amino-1-[2-(2-cyanoethylamino)-2-oxoethyl]pyrazole-3-carboxylate

C11H15N5O3 — CID 107344908

IUPACethyl 4-amino-1-[2-(2-cyanoethylamino)-2-oxoethyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(=O)NCCC#N)cc1N
InChIInChI=1S/C11H15N5O3/c1-2-19-11(18)10-8(13)6-16(15-10)7-9(17)14-5-3-4-12/h6H,2-3,5,7,13H2,1H3,(H,14,17)
InChIKeyBUPDKMSFEZGIIK-UHFFFAOYSA-N
MW265.27 g/mol
LogP-0.33
Rot. Bonds6

About ethyl 4-amino-1-[2-(2-cyanoethylamino)-2-oxoethyl]pyrazole-3-carboxylate

ethyl 4-amino-1-[2-(2-cyanoethylamino)-2-oxoethyl]pyrazole-3-carboxylate (PubChem CID 107344908) has the molecular formula C11H15N5O3 and a molecular weight of 265.27 g/mol. Its IUPAC name is ethyl 4-amino-1-[2-(2-cyanoethylamino)-2-oxoethyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-1-[2-(2-cyanoethylamino)-2-oxoethyl]pyrazole-3-carboxylate
PubChem CID107344908
Molecular FormulaC11H15N5O3
Molecular Weight265.27 g/mol
Exact Mass265.12
IUPAC Nameethyl 4-amino-1-[2-(2-cyanoethylamino)-2-oxoethyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(=O)NCCC#N)cc1N
InChIInChI=1S/C11H15N5O3/c1-2-19-11(18)10-8(13)6-16(15-10)7-9(17)14-5-3-4-12/h6H,2-3,5,7,13H2,1H3,(H,14,17)
InChIKeyBUPDKMSFEZGIIK-UHFFFAOYSA-N
XLogP-0.33
TPSA123.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-amino-1-[2-(cyanomethylamino)-2-oxoethyl]pyrazole-3-carboxylate
CID 107344822
ethyl 4-amino-1-[2-(butylamino)-2-oxoethyl]pyrazole-3-carboxylate
CID 107345027
ethyl 4-amino-1-[2-(diethylamino)-2-oxoethyl]pyrazole-3-carboxylate
CID 107344903
4-amino-1-[2-oxo-2-(propylamino)ethyl]pyrazole-3-carboxamide
CID 107345144
ethyl 4-amino-1-[3-(ethylamino)-3-oxopropyl]pyrazole-3-carboxylate
CID 107344921
ethyl 4-amino-1-pentylpyrazole-3-carboxylate
CID 107344874
4-amino-1-[2-(butylamino)-2-oxoethyl]pyrazole-3-carboxamide
CID 107345403
ethyl 4-amino-1-(2-hydroxyethyl)pyrazole-3-carboxylate
CID 107344782
ethyl 4-amino-1-(5-cyano-5-methylhexyl)pyrazole-3-carboxylate
CID 107344862
2-(4-aminoimidazol-1-yl)-N-(2-cyanoethyl)acetamide
CID 165473943
ethyl 4-amino-1-(3-hydroxypropyl)pyrazole-3-carboxylate
CID 107344882
ethyl 4-amino-1-[1-oxo-1-(propylamino)propan-2-yl]pyrazole-3-carboxylate
CID 107345053

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-1-[2-(2-cyanoethylamino)-2-oxoethyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-amino-1-[2-(2-cyanoethylamino)-2-oxoethyl]pyrazole-3-carboxylate (CID 107344908) is ethyl 4-amino-1-[2-(2-cyanoethylamino)-2-oxoethyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-1-[2-(2-cyanoethylamino)-2-oxoethyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-amino-1-[2-(2-cyanoethylamino)-2-oxoethyl]pyrazole-3-carboxylate is CCOC(=O)c1nn(CC(=O)NCCC#N)cc1N.
What is the InChIKey of ethyl 4-amino-1-[2-(2-cyanoethylamino)-2-oxoethyl]pyrazole-3-carboxylate?
The InChIKey is BUPDKMSFEZGIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O3/c1-2-19-11(18)10-8(13)6-16(15-10)7-9(17)14-5-3-4-12/h6H,2-3,5,7,13H2,1H3,(H,14,17).
What are the key properties of ethyl 4-amino-1-[2-(2-cyanoethylamino)-2-oxoethyl]pyrazole-3-carboxylate?
ethyl 4-amino-1-[2-(2-cyanoethylamino)-2-oxoethyl]pyrazole-3-carboxylate has a molecular weight of 265.27 g/mol, XLogP of -0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-1-[2-(2-cyanoethylamino)-2-oxoethyl]pyrazole-3-carboxylate is sourced from PubChem (CID 107344908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).