4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)diazenyl]-1H-pyrazole-3,5-diamine

C11H8F4N6O2 — CID 135744098

IUPAC4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)diazenyl]-1H-pyrazole-3,5-diamine
SMILESNc1n[nH]c(N)c1/N=N/c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C11H8F4N6O2/c12-10(13)11(14,15)23-6-3-4(1-2-5(6)22-10)18-19-7-8(16)20-21-9(7)17/h1-3H,(H5,16,17,20,21)/b19-18+
InChIKeyPXZUKQZBFLDUMA-VHEBQXMUSA-N
MW332.22 g/mol
LogP2.95
Rot. Bonds2

About 4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)diazenyl]-1H-pyrazole-3,5-diamine

4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)diazenyl]-1H-pyrazole-3,5-diamine (PubChem CID 135744098) has the molecular formula C11H8F4N6O2 and a molecular weight of 332.22 g/mol. Its IUPAC name is 4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)diazenyl]-1H-pyrazole-3,5-diamine.

Molecular Properties

Compound Name4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)diazenyl]-1H-pyrazole-3,5-diamine
PubChem CID135744098
Molecular FormulaC11H8F4N6O2
Molecular Weight332.22 g/mol
Exact Mass332.06
IUPAC Name4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)diazenyl]-1H-pyrazole-3,5-diamine
SMILESNc1n[nH]c(N)c1/N=N/c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C11H8F4N6O2/c12-10(13)11(14,15)23-6-3-4(1-2-5(6)22-10)18-19-7-8(16)20-21-9(7)17/h1-3H,(H5,16,17,20,21)/b19-18+
InChIKeyPXZUKQZBFLDUMA-VHEBQXMUSA-N
XLogP2.95
TPSA123.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)diazenyl]-1H-pyrazole-3,5-diamine?
The IUPAC name of 4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)diazenyl]-1H-pyrazole-3,5-diamine (CID 135744098) is 4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)diazenyl]-1H-pyrazole-3,5-diamine.
What is the SMILES notation for 4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)diazenyl]-1H-pyrazole-3,5-diamine?
The canonical SMILES for 4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)diazenyl]-1H-pyrazole-3,5-diamine is Nc1n[nH]c(N)c1/N=N/c1ccc2c(c1)OC(F)(F)C(F)(F)O2.
What is the InChIKey of 4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)diazenyl]-1H-pyrazole-3,5-diamine?
The InChIKey is PXZUKQZBFLDUMA-VHEBQXMUSA-N. The full InChI is InChI=1S/C11H8F4N6O2/c12-10(13)11(14,15)23-6-3-4(1-2-5(6)22-10)18-19-7-8(16)20-21-9(7)17/h1-3H,(H5,16,17,20,21)/b19-18+.
What are the key properties of 4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)diazenyl]-1H-pyrazole-3,5-diamine?
4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)diazenyl]-1H-pyrazole-3,5-diamine has a molecular weight of 332.22 g/mol, XLogP of 2.95, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)diazenyl]-1H-pyrazole-3,5-diamine is sourced from PubChem (CID 135744098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).