ethyl 5-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-pyrazole-4-carboxylate

C10H15F2N5O2 — CID 135478745

IUPACethyl 5-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1/N=N/N(CCF)CCF
InChIInChI=1S/C10H15F2N5O2/c1-2-19-10(18)8-7-13-14-9(8)15-16-17(5-3-11)6-4-12/h7H,2-6H2,1H3,(H,13,14)/b16-15+
InChIKeyYFLXZXFBLKAAHD-FOCLMDBBSA-N
MW275.26 g/mol
LogP1.83
Rot. Bonds8

About ethyl 5-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-pyrazole-4-carboxylate

ethyl 5-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-pyrazole-4-carboxylate (PubChem CID 135478745) has the molecular formula C10H15F2N5O2 and a molecular weight of 275.26 g/mol. Its IUPAC name is ethyl 5-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-pyrazole-4-carboxylate
PubChem CID135478745
Molecular FormulaC10H15F2N5O2
Molecular Weight275.26 g/mol
Exact Mass275.12
IUPAC Nameethyl 5-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1/N=N/N(CCF)CCF
InChIInChI=1S/C10H15F2N5O2/c1-2-19-10(18)8-7-13-14-9(8)15-16-17(5-3-11)6-4-12/h7H,2-6H2,1H3,(H,13,14)/b16-15+
InChIKeyYFLXZXFBLKAAHD-FOCLMDBBSA-N
XLogP1.83
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 5-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-pyrazole-4-carboxylate (CID 135478745) is ethyl 5-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1/N=N/N(CCF)CCF.
What is the InChIKey of ethyl 5-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-pyrazole-4-carboxylate?
The InChIKey is YFLXZXFBLKAAHD-FOCLMDBBSA-N. The full InChI is InChI=1S/C10H15F2N5O2/c1-2-19-10(18)8-7-13-14-9(8)15-16-17(5-3-11)6-4-12/h7H,2-6H2,1H3,(H,13,14)/b16-15+.
What are the key properties of ethyl 5-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-pyrazole-4-carboxylate?
ethyl 5-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-pyrazole-4-carboxylate has a molecular weight of 275.26 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 135478745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).