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

C16H13N5O5 — CID 135729114

IUPAC4-methoxy-N-[(E)-[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide
SMILESCOc1ccc(C(=O)N/N=C/c2cn[nH]c2-c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C16H13N5O5/c1-25-12-4-2-10(3-5-12)16(22)20-18-9-11-8-17-19-15(11)13-6-7-14(26-13)21(23)24/h2-9H,1H3,(H,17,19)(H,20,22)/b18-9+
InChIKeyMWRWLIUHTPFPNH-GIJQJNRQSA-N
MW355.31 g/mol
LogP2.35
Rot. Bonds6

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

4-methoxy-N-[(E)-[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide (PubChem CID 135729114) has the molecular formula C16H13N5O5 and a molecular weight of 355.31 g/mol. Its IUPAC name is 4-methoxy-N-[(E)-[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(E)-[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide
PubChem CID135729114
Molecular FormulaC16H13N5O5
Molecular Weight355.31 g/mol
Exact Mass355.09
IUPAC Name4-methoxy-N-[(E)-[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide
SMILESCOc1ccc(C(=O)N/N=C/c2cn[nH]c2-c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C16H13N5O5/c1-25-12-4-2-10(3-5-12)16(22)20-18-9-11-8-17-19-15(11)13-6-7-14(26-13)21(23)24/h2-9H,1H3,(H,17,19)(H,20,22)/b18-9+
InChIKeyMWRWLIUHTPFPNH-GIJQJNRQSA-N
XLogP2.35
TPSA135.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-methoxy-N-[[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135980784
4-fluoro-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135685168
N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-4-propoxybenzamide
CID 3601077
N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 135620182
4-hydroxy-3-methoxy-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135647372
5-bromo-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]furan-2-carboxamide
CID 135685234
N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]-4-methoxybenzamide
CID 137122813
N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 4748531
3-ethoxy-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135684065
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-methoxybenzamide
CID 6169330
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-methoxybenzamide
CID 4631028
N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
CID 136900537

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(E)-[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide?
The IUPAC name of 4-methoxy-N-[(E)-[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide (CID 135729114) is 4-methoxy-N-[(E)-[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-methoxy-N-[(E)-[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide?
The canonical SMILES for 4-methoxy-N-[(E)-[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide is COc1ccc(C(=O)N/N=C/c2cn[nH]c2-c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of 4-methoxy-N-[(E)-[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide?
The InChIKey is MWRWLIUHTPFPNH-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H13N5O5/c1-25-12-4-2-10(3-5-12)16(22)20-18-9-11-8-17-19-15(11)13-6-7-14(26-13)21(23)24/h2-9H,1H3,(H,17,19)(H,20,22)/b18-9+.
What are the key properties of 4-methoxy-N-[(E)-[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide?
4-methoxy-N-[(E)-[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 355.31 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(E)-[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 135729114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).