ethyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-pyrazol-1-ylbenzoate

C15H15N7O2 — CID 172978476

IUPACethyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-pyrazol-1-ylbenzoate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(-n2cccn2)ccc1C(=O)OCC
InChIInChI=1S/C15H15N7O2/c1-2-24-15(23)11-5-4-10(22-7-3-6-19-22)8-12(11)20-21-13(9-16)14(17)18/h3-8,20H,2H2,1H3,(H3,17,18)/b21-13+
InChIKeyUJBCFGFHVKXVGU-FYJGNVAPSA-N
MW325.33 g/mol
LogP1.28
Rot. Bonds6

About ethyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-pyrazol-1-ylbenzoate

ethyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-pyrazol-1-ylbenzoate (PubChem CID 172978476) has the molecular formula C15H15N7O2 and a molecular weight of 325.33 g/mol. Its IUPAC name is ethyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-pyrazol-1-ylbenzoate.

Molecular Properties

Compound Nameethyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-pyrazol-1-ylbenzoate
PubChem CID172978476
Molecular FormulaC15H15N7O2
Molecular Weight325.33 g/mol
Exact Mass325.13
IUPAC Nameethyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-pyrazol-1-ylbenzoate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(-n2cccn2)ccc1C(=O)OCC
InChIInChI=1S/C15H15N7O2/c1-2-24-15(23)11-5-4-10(22-7-3-6-19-22)8-12(11)20-21-13(9-16)14(17)18/h3-8,20H,2H2,1H3,(H3,17,18)/b21-13+
InChIKeyUJBCFGFHVKXVGU-FYJGNVAPSA-N
XLogP1.28
TPSA142.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-pyrazol-1-ylbenzoate?
The IUPAC name of ethyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-pyrazol-1-ylbenzoate (CID 172978476) is ethyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-pyrazol-1-ylbenzoate.
What is the SMILES notation for ethyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-pyrazol-1-ylbenzoate?
The canonical SMILES for ethyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-pyrazol-1-ylbenzoate is [H]/N=C(N)/C(C#N)=N/Nc1cc(-n2cccn2)ccc1C(=O)OCC.
What is the InChIKey of ethyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-pyrazol-1-ylbenzoate?
The InChIKey is UJBCFGFHVKXVGU-FYJGNVAPSA-N. The full InChI is InChI=1S/C15H15N7O2/c1-2-24-15(23)11-5-4-10(22-7-3-6-19-22)8-12(11)20-21-13(9-16)14(17)18/h3-8,20H,2H2,1H3,(H3,17,18)/b21-13+.
What are the key properties of ethyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-pyrazol-1-ylbenzoate?
ethyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-pyrazol-1-ylbenzoate has a molecular weight of 325.33 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-pyrazol-1-ylbenzoate is sourced from PubChem (CID 172978476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).