N-[(E)-[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide

C15H11N5O4 — CID 135729129

IUPACN-[(E)-[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1cn[nH]c1-c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIInChI=1S/C15H11N5O4/c21-15(10-4-2-1-3-5-10)19-17-9-11-8-16-18-14(11)12-6-7-13(24-12)20(22)23/h1-9H,(H,16,18)(H,19,21)/b17-9+
InChIKeyPCHFCHPZACRKRI-RQZCQDPDSA-N
MW325.28 g/mol
LogP2.34
Rot. Bonds5

About N-[(E)-[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide

N-[(E)-[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide (PubChem CID 135729129) has the molecular formula C15H11N5O4 and a molecular weight of 325.28 g/mol. Its IUPAC name is N-[(E)-[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide
PubChem CID135729129
Molecular FormulaC15H11N5O4
Molecular Weight325.28 g/mol
Exact Mass325.08
IUPAC NameN-[(E)-[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1cn[nH]c1-c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIInChI=1S/C15H11N5O4/c21-15(10-4-2-1-3-5-10)19-17-9-11-8-16-18-14(11)12-6-7-13(24-12)20(22)23/h1-9H,(H,16,18)(H,19,21)/b17-9+
InChIKeyPCHFCHPZACRKRI-RQZCQDPDSA-N
XLogP2.34
TPSA126.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[(E)-[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide?
The IUPAC name of N-[(E)-[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide (CID 135729129) is N-[(E)-[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for N-[(E)-[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide?
The canonical SMILES for N-[(E)-[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide is O=C(N/N=C/c1cn[nH]c1-c1ccc([N+](=O)[O-])o1)c1ccccc1.
What is the InChIKey of N-[(E)-[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide?
The InChIKey is PCHFCHPZACRKRI-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H11N5O4/c21-15(10-4-2-1-3-5-10)19-17-9-11-8-16-18-14(11)12-6-7-13(24-12)20(22)23/h1-9H,(H,16,18)(H,19,21)/b17-9+.
What are the key properties of N-[(E)-[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide?
N-[(E)-[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 325.28 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 135729129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).