N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

C17H15N5O6 — CID 6874434

IUPACN-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc1O
InChIInChI=1S/C17H15N5O6/c1-27-15-4-2-11(6-14(15)23)7-18-20-17(24)16-5-3-13(28-16)10-21-9-12(8-19-21)22(25)26/h2-9,23H,10H2,1H3,(H,20,24)/b18-7+
InChIKeyHNHXCAUCSZPOCZ-CNHKJKLMSA-N
MW385.34 g/mol
LogP1.91
Rot. Bonds7

About N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (PubChem CID 6874434) has the molecular formula C17H15N5O6 and a molecular weight of 385.34 g/mol. Its IUPAC name is N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
PubChem CID6874434
Molecular FormulaC17H15N5O6
Molecular Weight385.34 g/mol
Exact Mass385.10
IUPAC NameN-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc1O
InChIInChI=1S/C17H15N5O6/c1-27-15-4-2-11(6-14(15)23)7-18-20-17(24)16-5-3-13(28-16)10-21-9-12(8-19-21)22(25)26/h2-9,23H,10H2,1H3,(H,20,24)/b18-7+
InChIKeyHNHXCAUCSZPOCZ-CNHKJKLMSA-N
XLogP1.91
TPSA145.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(1-phenylethyl)furan-2-carboxamide
CID 4319123
5-({4-nitro-1H-pyrazol-1-yl}methyl)-N'-(4-propoxybenzylidene)-2-furohydrazide
CID 6873375
N-[(E)-(2,4-dimethoxy-3-methylphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 6873493
N-[(E)-(4-ethoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 6874448
N'-(2,5-dimethoxybenzylidene)-5-({4-nitro-1H-pyrazol-1-yl}methyl)-2-furohydrazide
CID 6874503
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 6874801
N-(3-{N-[5-({4-nitro-1H-pyrazol-1-yl}methyl)-2-furoyl]ethanehydrazonoyl}phenyl)-2-methylpropanamide
CID 9617740
5-({4-nitro-1H-pyrazol-1-yl}methyl)-N'-(2-methyl-3-phenyl-2-propenylidene)-2-furohydrazide
CID 6874667
5-({4-bromo-3-nitro-1H-pyrazol-1-yl}methyl)-N'-(4-hydroxy-3,5-dimethoxybenzylidene)-2-furohydrazide
CID 135401470
5-({4-bromo-3-nitro-1H-pyrazol-1-yl}methyl)-N'-(2-hydroxy-3-methoxybenzylidene)-2-furohydrazide
CID 135433306
5-({4-chloro-3-nitro-5-methyl-1H-pyrazol-1-yl}methyl)-N'-(4-hydroxy-3-methoxybenzylidene)-2-furohydrazide
CID 135490288
5-({4-nitro-1H-pyrazol-1-yl}methyl)-N-(2-methylphenyl)-2-furamide
CID 1225356

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (CID 6874434) is N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is COc1ccc(/C=N/NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc1O.
What is the InChIKey of N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The InChIKey is HNHXCAUCSZPOCZ-CNHKJKLMSA-N. The full InChI is InChI=1S/C17H15N5O6/c1-27-15-4-2-11(6-14(15)23)7-18-20-17(24)16-5-3-13(28-16)10-21-9-12(8-19-21)22(25)26/h2-9,23H,10H2,1H3,(H,20,24)/b18-7+.
What are the key properties of N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide has a molecular weight of 385.34 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 6874434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).