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

C9H8BrFN6 — CID 162739702

IUPAC4-[(5-bromo-2-fluorophenyl)diazenyl]-1H-pyrazole-3,5-diamine
SMILESNc1n[nH]c(N)c1/N=N/c1cc(Br)ccc1F
InChIInChI=1S/C9H8BrFN6/c10-4-1-2-5(11)6(3-4)14-15-7-8(12)16-17-9(7)13/h1-3H,(H5,12,13,16,17)/b15-14+
InChIKeyMXTYLWJLLLQDES-CCEZHUSRSA-N
MW299.11 g/mol
LogP2.89
Rot. Bonds2

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

4-[(5-bromo-2-fluorophenyl)diazenyl]-1H-pyrazole-3,5-diamine (PubChem CID 162739702) has the molecular formula C9H8BrFN6 and a molecular weight of 299.11 g/mol. Its IUPAC name is 4-[(5-bromo-2-fluorophenyl)diazenyl]-1H-pyrazole-3,5-diamine.

Molecular Properties

Compound Name4-[(5-bromo-2-fluorophenyl)diazenyl]-1H-pyrazole-3,5-diamine
PubChem CID162739702
Molecular FormulaC9H8BrFN6
Molecular Weight299.11 g/mol
Exact Mass298.00
IUPAC Name4-[(5-bromo-2-fluorophenyl)diazenyl]-1H-pyrazole-3,5-diamine
SMILESNc1n[nH]c(N)c1/N=N/c1cc(Br)ccc1F
InChIInChI=1S/C9H8BrFN6/c10-4-1-2-5(11)6(3-4)14-15-7-8(12)16-17-9(7)13/h1-3H,(H5,12,13,16,17)/b15-14+
InChIKeyMXTYLWJLLLQDES-CCEZHUSRSA-N
XLogP2.89
TPSA105.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.11
LogP ≤ 52.89
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-fluorophenyl)diazenyl]-1H-pyrazole-3,5-diamine?
The IUPAC name of 4-[(5-bromo-2-fluorophenyl)diazenyl]-1H-pyrazole-3,5-diamine (CID 162739702) is 4-[(5-bromo-2-fluorophenyl)diazenyl]-1H-pyrazole-3,5-diamine.
What is the SMILES notation for 4-[(5-bromo-2-fluorophenyl)diazenyl]-1H-pyrazole-3,5-diamine?
The canonical SMILES for 4-[(5-bromo-2-fluorophenyl)diazenyl]-1H-pyrazole-3,5-diamine is Nc1n[nH]c(N)c1/N=N/c1cc(Br)ccc1F.
What is the InChIKey of 4-[(5-bromo-2-fluorophenyl)diazenyl]-1H-pyrazole-3,5-diamine?
The InChIKey is MXTYLWJLLLQDES-CCEZHUSRSA-N. The full InChI is InChI=1S/C9H8BrFN6/c10-4-1-2-5(11)6(3-4)14-15-7-8(12)16-17-9(7)13/h1-3H,(H5,12,13,16,17)/b15-14+.
What are the key properties of 4-[(5-bromo-2-fluorophenyl)diazenyl]-1H-pyrazole-3,5-diamine?
4-[(5-bromo-2-fluorophenyl)diazenyl]-1H-pyrazole-3,5-diamine has a molecular weight of 299.11 g/mol, XLogP of 2.89, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-fluorophenyl)diazenyl]-1H-pyrazole-3,5-diamine is sourced from PubChem (CID 162739702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).