4-[(2,3,4-trifluorophenyl)diazenyl]-1H-pyrazole-3,5-diamine

C9H7F3N6 — CID 135406893

IUPAC4-[(2,3,4-trifluorophenyl)diazenyl]-1H-pyrazole-3,5-diamine
SMILESNc1n[nH]c(N)c1/N=N/c1ccc(F)c(F)c1F
InChIInChI=1S/C9H7F3N6/c10-3-1-2-4(6(12)5(3)11)15-16-7-8(13)17-18-9(7)14/h1-2H,(H5,13,14,17,18)/b16-15+
InChIKeyRJKUNWYLPFTJIM-FOCLMDBBSA-N
MW256.19 g/mol
LogP2.41
Rot. Bonds2

About 4-[(2,3,4-trifluorophenyl)diazenyl]-1H-pyrazole-3,5-diamine

4-[(2,3,4-trifluorophenyl)diazenyl]-1H-pyrazole-3,5-diamine (PubChem CID 135406893) has the molecular formula C9H7F3N6 and a molecular weight of 256.19 g/mol. Its IUPAC name is 4-[(2,3,4-trifluorophenyl)diazenyl]-1H-pyrazole-3,5-diamine.

Molecular Properties

Compound Name4-[(2,3,4-trifluorophenyl)diazenyl]-1H-pyrazole-3,5-diamine
PubChem CID135406893
Molecular FormulaC9H7F3N6
Molecular Weight256.19 g/mol
Exact Mass256.07
IUPAC Name4-[(2,3,4-trifluorophenyl)diazenyl]-1H-pyrazole-3,5-diamine
SMILESNc1n[nH]c(N)c1/N=N/c1ccc(F)c(F)c1F
InChIInChI=1S/C9H7F3N6/c10-3-1-2-4(6(12)5(3)11)15-16-7-8(13)17-18-9(7)14/h1-2H,(H5,13,14,17,18)/b16-15+
InChIKeyRJKUNWYLPFTJIM-FOCLMDBBSA-N
XLogP2.41
TPSA105.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 52.41
H-Bond Donors ≤ 53
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': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,3,4-trifluorophenyl)diazenyl]-1H-pyrazole-3,5-diamine?
The IUPAC name of 4-[(2,3,4-trifluorophenyl)diazenyl]-1H-pyrazole-3,5-diamine (CID 135406893) is 4-[(2,3,4-trifluorophenyl)diazenyl]-1H-pyrazole-3,5-diamine.
What is the SMILES notation for 4-[(2,3,4-trifluorophenyl)diazenyl]-1H-pyrazole-3,5-diamine?
The canonical SMILES for 4-[(2,3,4-trifluorophenyl)diazenyl]-1H-pyrazole-3,5-diamine is Nc1n[nH]c(N)c1/N=N/c1ccc(F)c(F)c1F.
What is the InChIKey of 4-[(2,3,4-trifluorophenyl)diazenyl]-1H-pyrazole-3,5-diamine?
The InChIKey is RJKUNWYLPFTJIM-FOCLMDBBSA-N. The full InChI is InChI=1S/C9H7F3N6/c10-3-1-2-4(6(12)5(3)11)15-16-7-8(13)17-18-9(7)14/h1-2H,(H5,13,14,17,18)/b16-15+.
What are the key properties of 4-[(2,3,4-trifluorophenyl)diazenyl]-1H-pyrazole-3,5-diamine?
4-[(2,3,4-trifluorophenyl)diazenyl]-1H-pyrazole-3,5-diamine has a molecular weight of 256.19 g/mol, XLogP of 2.41, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3,4-trifluorophenyl)diazenyl]-1H-pyrazole-3,5-diamine is sourced from PubChem (CID 135406893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).