ethyl (E)-2-cyano-3-[(1-methylpyrazol-3-yl)amino]prop-2-enoate

C10H12N4O2 — CID 2807662

IUPACethyl (E)-2-cyano-3-[(1-methylpyrazol-3-yl)amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccn(C)n1
InChIInChI=1S/C10H12N4O2/c1-3-16-10(15)8(6-11)7-12-9-4-5-14(2)13-9/h4-5,7H,3H2,1-2H3,(H,12,13)/b8-7+
InChIKeyJJMMFOHXMUZVLG-BQYQJAHWSA-N
MW220.23 g/mol
LogP0.80
Rot. Bonds4

About ethyl (E)-2-cyano-3-[(1-methylpyrazol-3-yl)amino]prop-2-enoate

ethyl (E)-2-cyano-3-[(1-methylpyrazol-3-yl)amino]prop-2-enoate (PubChem CID 2807662) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[(1-methylpyrazol-3-yl)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[(1-methylpyrazol-3-yl)amino]prop-2-enoate
PubChem CID2807662
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Nameethyl (E)-2-cyano-3-[(1-methylpyrazol-3-yl)amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccn(C)n1
InChIInChI=1S/C10H12N4O2/c1-3-16-10(15)8(6-11)7-12-9-4-5-14(2)13-9/h4-5,7H,3H2,1-2H3,(H,12,13)/b8-7+
InChIKeyJJMMFOHXMUZVLG-BQYQJAHWSA-N
XLogP0.80
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(1-methylpyrazol-3-yl)amino]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[(1-methylpyrazol-3-yl)amino]prop-2-enoate (CID 2807662) is ethyl (E)-2-cyano-3-[(1-methylpyrazol-3-yl)amino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[(1-methylpyrazol-3-yl)amino]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[(1-methylpyrazol-3-yl)amino]prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1ccn(C)n1.
What is the InChIKey of ethyl (E)-2-cyano-3-[(1-methylpyrazol-3-yl)amino]prop-2-enoate?
The InChIKey is JJMMFOHXMUZVLG-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-3-16-10(15)8(6-11)7-12-9-4-5-14(2)13-9/h4-5,7H,3H2,1-2H3,(H,12,13)/b8-7+.
What are the key properties of ethyl (E)-2-cyano-3-[(1-methylpyrazol-3-yl)amino]prop-2-enoate?
ethyl (E)-2-cyano-3-[(1-methylpyrazol-3-yl)amino]prop-2-enoate has a molecular weight of 220.23 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[(1-methylpyrazol-3-yl)amino]prop-2-enoate is sourced from PubChem (CID 2807662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).