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

C8H6N4O3 — CID 135729120

IUPAC[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methanimine
SMILES[H]/N=C/c1cn[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)/b9-3+
InChIKeyBNVKKXIDFWNROP-YCRREMRBSA-N
MW206.16 g/mol
LogP1.58
Rot. Bonds3

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

[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methanimine (PubChem CID 135729120) has the molecular formula C8H6N4O3 and a molecular weight of 206.16 g/mol. Its IUPAC name is [5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methanimine.

Molecular Properties

Compound Name[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methanimine
PubChem CID135729120
Molecular FormulaC8H6N4O3
Molecular Weight206.16 g/mol
Exact Mass206.04
IUPAC Name[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methanimine
SMILES[H]/N=C/c1cn[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)/b9-3+
InChIKeyBNVKKXIDFWNROP-YCRREMRBSA-N
XLogP1.58
TPSA108.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

5-{5-nitro-2-furyl}-1H-pyrazole
CID 901425
(E)-3-methyl-N'-((5-(3-nitrophenyl)furan-2-yl)methylene)-1H-pyrazole-5-carbohydrazide
CID 6882215
3-(furan-2-yl)-1H-pyrazole
CID 818920
Pyrazole, 5-methyl-3-(5-nitro-2-furyl)-
CID 145775
3-(5-methylfuran-2-yl)-1H-pyrazole-4-carbaldehyde
CID 9267898
5-(5-methylfuran-2-yl)-1H-pyrazole
CID 39734333
[5-(1H-pyrazol-5-yl)furan-2-yl]methanamine
CID 144010388
5-(furan-2-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 5395120
N-[[1-(4-fluorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylidene]hydroxylamine
CID 53985741
3-(5-nitrofuran-2-yl)-7-[(5-nitrofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole
CID 91405765
[1-(4-Fluorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylidene-dimethylazanium
CID 20326130
4-(2-fluorophenyl)-5-(5-nitrofuran-2-yl)-1H-pyrazol-3-amine
CID 61552389

Frequently Asked Questions

What is the IUPAC name of [5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methanimine?
The IUPAC name of [5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methanimine (CID 135729120) is [5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methanimine.
What is the SMILES notation for [5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methanimine?
The canonical SMILES for [5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methanimine is [H]/N=C/c1cn[nH]c1-c1ccc([N+](=O)[O-])o1.
What is the InChIKey of [5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methanimine?
The InChIKey is BNVKKXIDFWNROP-YCRREMRBSA-N. 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)/b9-3+.
What are the key properties of [5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methanimine?
[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methanimine has a molecular weight of 206.16 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methanimine is sourced from PubChem (CID 135729120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).