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

C9H9N7O2 — CID 135399637

IUPAC4-[(3-nitrophenyl)diazenyl]-1H-pyrazole-3,5-diamine
SMILESNc1n[nH]c(N)c1/N=N/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H9N7O2/c10-8-7(9(11)15-14-8)13-12-5-2-1-3-6(4-5)16(17)18/h1-4H,(H5,10,11,14,15)/b13-12+
InChIKeyKNSDLOIIFWEGLS-OUKQBFOZSA-N
MW247.22 g/mol
LogP1.90
Rot. Bonds3

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

4-[(3-nitrophenyl)diazenyl]-1H-pyrazole-3,5-diamine (PubChem CID 135399637) has the molecular formula C9H9N7O2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 4-[(3-nitrophenyl)diazenyl]-1H-pyrazole-3,5-diamine.

Molecular Properties

Compound Name4-[(3-nitrophenyl)diazenyl]-1H-pyrazole-3,5-diamine
PubChem CID135399637
Molecular FormulaC9H9N7O2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name4-[(3-nitrophenyl)diazenyl]-1H-pyrazole-3,5-diamine
SMILESNc1n[nH]c(N)c1/N=N/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H9N7O2/c10-8-7(9(11)15-14-8)13-12-5-2-1-3-6(4-5)16(17)18/h1-4H,(H5,10,11,14,15)/b13-12+
InChIKeyKNSDLOIIFWEGLS-OUKQBFOZSA-N
XLogP1.90
TPSA148.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.90
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': 'nitro_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 4-[(3-nitrophenyl)diazenyl]-1H-pyrazole-3,5-diamine?
The IUPAC name of 4-[(3-nitrophenyl)diazenyl]-1H-pyrazole-3,5-diamine (CID 135399637) is 4-[(3-nitrophenyl)diazenyl]-1H-pyrazole-3,5-diamine.
What is the SMILES notation for 4-[(3-nitrophenyl)diazenyl]-1H-pyrazole-3,5-diamine?
The canonical SMILES for 4-[(3-nitrophenyl)diazenyl]-1H-pyrazole-3,5-diamine is Nc1n[nH]c(N)c1/N=N/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-[(3-nitrophenyl)diazenyl]-1H-pyrazole-3,5-diamine?
The InChIKey is KNSDLOIIFWEGLS-OUKQBFOZSA-N. The full InChI is InChI=1S/C9H9N7O2/c10-8-7(9(11)15-14-8)13-12-5-2-1-3-6(4-5)16(17)18/h1-4H,(H5,10,11,14,15)/b13-12+.
What are the key properties of 4-[(3-nitrophenyl)diazenyl]-1H-pyrazole-3,5-diamine?
4-[(3-nitrophenyl)diazenyl]-1H-pyrazole-3,5-diamine has a molecular weight of 247.22 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-nitrophenyl)diazenyl]-1H-pyrazole-3,5-diamine is sourced from PubChem (CID 135399637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).