[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneazanium

C8H7N4O3+ — CID 135729119

IUPAC[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneazanium
SMILES[NH2+]=Cc1cn[nH]c1-c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C8H6N4O3/c9-3-5-4-10-11-8(5)6-1-2-7(15-6)12(13)14/h1-4,9H,(H,10,11)/p+1
InChIKeyBNVKKXIDFWNROP-UHFFFAOYSA-O
MW207.17 g/mol
LogP-0.24
Rot. Bonds3

About [5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneazanium

[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneazanium (PubChem CID 135729119) has the molecular formula C8H7N4O3+ and a molecular weight of 207.17 g/mol. Its IUPAC name is [5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneazanium.

Molecular Properties

Compound Name[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneazanium
PubChem CID135729119
Molecular FormulaC8H7N4O3+
Molecular Weight207.17 g/mol
Exact Mass207.05
IUPAC Name[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneazanium
SMILES[NH2+]=Cc1cn[nH]c1-c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C8H6N4O3/c9-3-5-4-10-11-8(5)6-1-2-7(15-6)12(13)14/h1-4,9H,(H,10,11)/p+1
InChIKeyBNVKKXIDFWNROP-UHFFFAOYSA-O
XLogP-0.24
TPSA110.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.17
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 [5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneazanium?
The IUPAC name of [5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneazanium (CID 135729119) is [5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneazanium.
What is the SMILES notation for [5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneazanium?
The canonical SMILES for [5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneazanium is [NH2+]=Cc1cn[nH]c1-c1ccc([N+](=O)[O-])o1.
What is the InChIKey of [5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneazanium?
The InChIKey is BNVKKXIDFWNROP-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H6N4O3/c9-3-5-4-10-11-8(5)6-1-2-7(15-6)12(13)14/h1-4,9H,(H,10,11)/p+1.
What are the key properties of [5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneazanium?
[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneazanium has a molecular weight of 207.17 g/mol, XLogP of -0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneazanium is sourced from PubChem (CID 135729119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).