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

C17H15N5O4 — CID 6873507

IUPACN-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCc1ccc(/C=N/NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc1
InChIInChI=1S/C17H15N5O4/c1-12-2-4-13(5-3-12)8-18-20-17(23)16-7-6-15(26-16)11-21-10-14(9-19-21)22(24)25/h2-10H,11H2,1H3,(H,20,23)/b18-8+
InChIKeyZJKNLKHETHNNFW-QGMBQPNBSA-N
MW353.34 g/mol
LogP2.50
Rot. Bonds6

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

N-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (PubChem CID 6873507) has the molecular formula C17H15N5O4 and a molecular weight of 353.34 g/mol. Its IUPAC name is N-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
PubChem CID6873507
Molecular FormulaC17H15N5O4
Molecular Weight353.34 g/mol
Exact Mass353.11
IUPAC NameN-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCc1ccc(/C=N/NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc1
InChIInChI=1S/C17H15N5O4/c1-12-2-4-13(5-3-12)8-18-20-17(23)16-7-6-15(26-16)11-21-10-14(9-19-21)22(24)25/h2-10H,11H2,1H3,(H,20,23)/b18-8+
InChIKeyZJKNLKHETHNNFW-QGMBQPNBSA-N
XLogP2.50
TPSA115.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
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

1-[5-({4-nitro-1H-pyrazol-1-yl}methyl)-2-furoyl]azepane
CID 844093
N-(3-fluorophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 5002435
5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N'-[(5-{4-nitrophenyl}-2-furyl)methylene]-2-furohydrazide
CID 9563827
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
5-[(4-bromo-1H-pyrazol-1-yl)methyl]-N'-[4-(dimethylamino)benzylidene]-2-furohydrazide
CID 6874059
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'-(2,5-dimethoxybenzylidene)-5-({4-nitro-1H-pyrazol-1-yl}methyl)-2-furohydrazide
CID 6874503

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (CID 6873507) is N-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is Cc1ccc(/C=N/NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc1.
What is the InChIKey of N-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The InChIKey is ZJKNLKHETHNNFW-QGMBQPNBSA-N. The full InChI is InChI=1S/C17H15N5O4/c1-12-2-4-13(5-3-12)8-18-20-17(23)16-7-6-15(26-16)11-21-10-14(9-19-21)22(24)25/h2-10H,11H2,1H3,(H,20,23)/b18-8+.
What are the key properties of N-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
N-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide has a molecular weight of 353.34 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 6873507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).