5-[(4-nitropyrazol-1-yl)methyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide

C23H19N5O5 — CID 1225400

IUPAC5-[(4-nitropyrazol-1-yl)methyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide
SMILESO=C(NN=Cc1ccc(OCc2ccccc2)cc1)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C23H19N5O5/c29-23(22-11-10-21(33-22)15-27-14-19(13-25-27)28(30)31)26-24-12-17-6-8-20(9-7-17)32-16-18-4-2-1-3-5-18/h1-14H,15-16H2,(H,26,29)
InChIKeyLKQAOJIKRYHJGB-UHFFFAOYSA-N
MW445.44 g/mol
LogP3.78
Rot. Bonds9

About 5-[(4-nitropyrazol-1-yl)methyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide

5-[(4-nitropyrazol-1-yl)methyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide (PubChem CID 1225400) has the molecular formula C23H19N5O5 and a molecular weight of 445.44 g/mol. Its IUPAC name is 5-[(4-nitropyrazol-1-yl)methyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-nitropyrazol-1-yl)methyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide
PubChem CID1225400
Molecular FormulaC23H19N5O5
Molecular Weight445.44 g/mol
Exact Mass445.14
IUPAC Name5-[(4-nitropyrazol-1-yl)methyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide
SMILESO=C(NN=Cc1ccc(OCc2ccccc2)cc1)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C23H19N5O5/c29-23(22-11-10-21(33-22)15-27-14-19(13-25-27)28(30)31)26-24-12-17-6-8-20(9-7-17)32-16-18-4-2-1-3-5-18/h1-14H,15-16H2,(H,26,29)
InChIKeyLKQAOJIKRYHJGB-UHFFFAOYSA-N
XLogP3.78
TPSA124.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(4-nitropyrazol-1-yl)methyl]-N-[(E)-pyridin-3-ylmethylideneamino]furan-2-carboxamide
CID 6873652
N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 6341777
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 135533634
N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 6167073
N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 124849162
3-methoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126327410
2-bromo-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245239
N-(2-benzoylphenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 3404959
N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide
CID 6880344
5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide
CID 126410595
2-anilino-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126380906
4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 4534000

Frequently Asked Questions

What is the IUPAC name of 5-[(4-nitropyrazol-1-yl)methyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide?
The IUPAC name of 5-[(4-nitropyrazol-1-yl)methyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide (CID 1225400) is 5-[(4-nitropyrazol-1-yl)methyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-nitropyrazol-1-yl)methyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide?
The canonical SMILES for 5-[(4-nitropyrazol-1-yl)methyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide is O=C(NN=Cc1ccc(OCc2ccccc2)cc1)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1.
What is the InChIKey of 5-[(4-nitropyrazol-1-yl)methyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide?
The InChIKey is LKQAOJIKRYHJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O5/c29-23(22-11-10-21(33-22)15-27-14-19(13-25-27)28(30)31)26-24-12-17-6-8-20(9-7-17)32-16-18-4-2-1-3-5-18/h1-14H,15-16H2,(H,26,29).
What are the key properties of 5-[(4-nitropyrazol-1-yl)methyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide?
5-[(4-nitropyrazol-1-yl)methyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide has a molecular weight of 445.44 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-nitropyrazol-1-yl)methyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 1225400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).