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

C18H17N5O6 — CID 6874503

IUPACN-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCOc1ccc(OC)c(/C=N/NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)c1
InChIInChI=1S/C18H17N5O6/c1-27-14-3-5-16(28-2)12(7-14)8-19-21-18(24)17-6-4-15(29-17)11-22-10-13(9-20-22)23(25)26/h3-10H,11H2,1-2H3,(H,21,24)/b19-8+
InChIKeyDCFXOUUTEMVCFV-UFWORHAWSA-N
MW399.36 g/mol
LogP2.21
Rot. Bonds8

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

N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (PubChem CID 6874503) has the molecular formula C18H17N5O6 and a molecular weight of 399.36 g/mol. Its IUPAC name is N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
PubChem CID6874503
Molecular FormulaC18H17N5O6
Molecular Weight399.36 g/mol
Exact Mass399.12
IUPAC NameN-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCOc1ccc(OC)c(/C=N/NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)c1
InChIInChI=1S/C18H17N5O6/c1-27-14-3-5-16(28-2)12(7-14)8-19-21-18(24)17-6-4-15(29-17)11-22-10-13(9-20-22)23(25)26/h3-10H,11H2,1-2H3,(H,21,24)/b19-8+
InChIKeyDCFXOUUTEMVCFV-UFWORHAWSA-N
XLogP2.21
TPSA134.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
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

N-(3-fluorophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 5002435
methyl 3-{[5-({4-nitro-1H-pyrazol-1-yl}methyl)-2-furoyl]amino}-4-methylbenzoate
CID 1225366
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
5-[(4-nitropyrazol-1-yl)methyl]-N-[(E)-pyridin-3-ylmethylideneamino]furan-2-carboxamide
CID 6873652
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 6874434
N-[(E)-(4-ethoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 6874448
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
N'-((1E)-{3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}methylene)-2-furohydrazide
CID 9628894

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (CID 6874503) is N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is COc1ccc(OC)c(/C=N/NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)c1.
What is the InChIKey of N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The InChIKey is DCFXOUUTEMVCFV-UFWORHAWSA-N. The full InChI is InChI=1S/C18H17N5O6/c1-27-14-3-5-16(28-2)12(7-14)8-19-21-18(24)17-6-4-15(29-17)11-22-10-13(9-20-22)23(25)26/h3-10H,11H2,1-2H3,(H,21,24)/b19-8+.
What are the key properties of N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide has a molecular weight of 399.36 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 6874503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).