ethyl (E)-2-cyano-3-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]amino]prop-2-enoate

C13H15N5O2 — CID 2366724

IUPACethyl (E)-2-cyano-3-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cc(C)nn1CCC#N
InChIInChI=1S/C13H15N5O2/c1-3-20-13(19)11(8-15)9-16-12-7-10(2)17-18(12)6-4-5-14/h7,9,16H,3-4,6H2,1-2H3/b11-9+
InChIKeyQZQMNMNPRMGHMZ-PKNBQFBNSA-N
MW273.30 g/mol
LogP1.49
Rot. Bonds6

About ethyl (E)-2-cyano-3-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]amino]prop-2-enoate

ethyl (E)-2-cyano-3-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]amino]prop-2-enoate (PubChem CID 2366724) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]amino]prop-2-enoate
PubChem CID2366724
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Nameethyl (E)-2-cyano-3-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cc(C)nn1CCC#N
InChIInChI=1S/C13H15N5O2/c1-3-20-13(19)11(8-15)9-16-12-7-10(2)17-18(12)6-4-5-14/h7,9,16H,3-4,6H2,1-2H3/b11-9+
InChIKeyQZQMNMNPRMGHMZ-PKNBQFBNSA-N
XLogP1.49
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]amino]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]amino]prop-2-enoate (CID 2366724) is ethyl (E)-2-cyano-3-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]amino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]amino]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]amino]prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1cc(C)nn1CCC#N.
What is the InChIKey of ethyl (E)-2-cyano-3-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]amino]prop-2-enoate?
The InChIKey is QZQMNMNPRMGHMZ-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-3-20-13(19)11(8-15)9-16-12-7-10(2)17-18(12)6-4-5-14/h7,9,16H,3-4,6H2,1-2H3/b11-9+.
What are the key properties of ethyl (E)-2-cyano-3-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]amino]prop-2-enoate?
ethyl (E)-2-cyano-3-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]amino]prop-2-enoate has a molecular weight of 273.30 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]amino]prop-2-enoate is sourced from PubChem (CID 2366724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).