[2-(cyanomethylamino)-2-oxoethyl] 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate

C11H15N5O3 — CID 66119509

IUPAC[2-(cyanomethylamino)-2-oxoethyl] 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCc1nn(C)c(C(=O)OCC(=O)NCC#N)c1N
InChIInChI=1S/C11H15N5O3/c1-3-7-9(13)10(16(2)15-7)11(18)19-6-8(17)14-5-4-12/h3,5-6,13H2,1-2H3,(H,14,17)
InChIKeyPNFGSLWHLAMHBA-UHFFFAOYSA-N
MW265.27 g/mol
LogP-0.64
Rot. Bonds5

About [2-(cyanomethylamino)-2-oxoethyl] 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate

[2-(cyanomethylamino)-2-oxoethyl] 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate (PubChem CID 66119509) has the molecular formula C11H15N5O3 and a molecular weight of 265.27 g/mol. Its IUPAC name is [2-(cyanomethylamino)-2-oxoethyl] 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(cyanomethylamino)-2-oxoethyl] 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
PubChem CID66119509
Molecular FormulaC11H15N5O3
Molecular Weight265.27 g/mol
Exact Mass265.12
IUPAC Name[2-(cyanomethylamino)-2-oxoethyl] 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCc1nn(C)c(C(=O)OCC(=O)NCC#N)c1N
InChIInChI=1S/C11H15N5O3/c1-3-7-9(13)10(16(2)15-7)11(18)19-6-8(17)14-5-4-12/h3,5-6,13H2,1-2H3,(H,14,17)
InChIKeyPNFGSLWHLAMHBA-UHFFFAOYSA-N
XLogP-0.64
TPSA123.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(cyanomethylamino)-2-oxoethyl] 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The IUPAC name of [2-(cyanomethylamino)-2-oxoethyl] 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate (CID 66119509) is [2-(cyanomethylamino)-2-oxoethyl] 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for [2-(cyanomethylamino)-2-oxoethyl] 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for [2-(cyanomethylamino)-2-oxoethyl] 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate is CCc1nn(C)c(C(=O)OCC(=O)NCC#N)c1N.
What is the InChIKey of [2-(cyanomethylamino)-2-oxoethyl] 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The InChIKey is PNFGSLWHLAMHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O3/c1-3-7-9(13)10(16(2)15-7)11(18)19-6-8(17)14-5-4-12/h3,5-6,13H2,1-2H3,(H,14,17).
What are the key properties of [2-(cyanomethylamino)-2-oxoethyl] 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
[2-(cyanomethylamino)-2-oxoethyl] 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate has a molecular weight of 265.27 g/mol, XLogP of -0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyanomethylamino)-2-oxoethyl] 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 66119509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).