2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-3-fluorophenol

C9H9FN6O — CID 162739696

IUPAC2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-3-fluorophenol
SMILESNc1n[nH]c(N)c1/N=N/c1c(O)cccc1F
InChIInChI=1S/C9H9FN6O/c10-4-2-1-3-5(17)6(4)13-14-7-8(11)15-16-9(7)12/h1-3,17H,(H5,11,12,15,16)/b14-13+
InChIKeySQNYRQYEKURDQE-BUHFOSPRSA-N
MW236.21 g/mol
LogP1.83
Rot. Bonds2

About 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-3-fluorophenol

2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-3-fluorophenol (PubChem CID 162739696) has the molecular formula C9H9FN6O and a molecular weight of 236.21 g/mol. Its IUPAC name is 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-3-fluorophenol.

Molecular Properties

Compound Name2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-3-fluorophenol
PubChem CID162739696
Molecular FormulaC9H9FN6O
Molecular Weight236.21 g/mol
Exact Mass236.08
IUPAC Name2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-3-fluorophenol
SMILESNc1n[nH]c(N)c1/N=N/c1c(O)cccc1F
InChIInChI=1S/C9H9FN6O/c10-4-2-1-3-5(17)6(4)13-14-7-8(11)15-16-9(7)12/h1-3,17H,(H5,11,12,15,16)/b14-13+
InChIKeySQNYRQYEKURDQE-BUHFOSPRSA-N
XLogP1.83
TPSA125.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-3-fluorophenol?
The IUPAC name of 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-3-fluorophenol (CID 162739696) is 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-3-fluorophenol.
What is the SMILES notation for 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-3-fluorophenol?
The canonical SMILES for 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-3-fluorophenol is Nc1n[nH]c(N)c1/N=N/c1c(O)cccc1F.
What is the InChIKey of 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-3-fluorophenol?
The InChIKey is SQNYRQYEKURDQE-BUHFOSPRSA-N. The full InChI is InChI=1S/C9H9FN6O/c10-4-2-1-3-5(17)6(4)13-14-7-8(11)15-16-9(7)12/h1-3,17H,(H5,11,12,15,16)/b14-13+.
What are the key properties of 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-3-fluorophenol?
2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-3-fluorophenol has a molecular weight of 236.21 g/mol, XLogP of 1.83, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-3-fluorophenol is sourced from PubChem (CID 162739696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).