N-[(E)-1-[4-[(2-fluorophenyl)methoxy]phenyl]ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide

C20H18FN5O4 — CID 19660346

IUPACN-[(E)-1-[4-[(2-fluorophenyl)methoxy]phenyl]ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
SMILESC/C(=N\NC(=O)Cn1cc([N+](=O)[O-])cn1)c1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C20H18FN5O4/c1-14(23-24-20(27)12-25-11-17(10-22-25)26(28)29)15-6-8-18(9-7-15)30-13-16-4-2-3-5-19(16)21/h2-11H,12-13H2,1H3,(H,24,27)/b23-14+
InChIKeyOTJFGKHDDYEZRI-OEAKJJBVSA-N
MW411.39 g/mol
LogP3.05
Rot. Bonds8

About N-[(E)-1-[4-[(2-fluorophenyl)methoxy]phenyl]ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide

N-[(E)-1-[4-[(2-fluorophenyl)methoxy]phenyl]ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 19660346) has the molecular formula C20H18FN5O4 and a molecular weight of 411.39 g/mol. Its IUPAC name is N-[(E)-1-[4-[(2-fluorophenyl)methoxy]phenyl]ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-1-[4-[(2-fluorophenyl)methoxy]phenyl]ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID19660346
Molecular FormulaC20H18FN5O4
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC NameN-[(E)-1-[4-[(2-fluorophenyl)methoxy]phenyl]ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
SMILESC/C(=N\NC(=O)Cn1cc([N+](=O)[O-])cn1)c1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C20H18FN5O4/c1-14(23-24-20(27)12-25-11-17(10-22-25)26(28)29)15-6-8-18(9-7-15)30-13-16-4-2-3-5-19(16)21/h2-11H,12-13H2,1H3,(H,24,27)/b23-14+
InChIKeyOTJFGKHDDYEZRI-OEAKJJBVSA-N
XLogP3.05
TPSA111.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 53.05
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

N'-[(E)-{3-ethoxy-4-[(4-fluorobenzyl)oxy]phenyl}methylidene]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 6884009
N-[(4-methoxyphenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 841766
N'-[(1E)-1-(4-ethoxyphenyl)ethylidene]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 9616960
2-[4-(1-{[2-(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-propionyl]-hydrazono}-ethyl)-phenoxy]-acetamide
CID 6108815
N'-[(1E)-1-(4-hydroxyphenyl)ethylidene]-2-(4-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 135630547
N'-(4-hydroxybenzylidene)-2-{4-nitro-3-methoxy-1H-pyrazol-1-yl}propanohydrazide
CID 135490305
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N'-[(E)-(4-methoxyphenyl)methylidene]acetohydrazide
CID 6890183
N-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 1928781
3-(2-fluorophenoxy)-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide
CID 166148005
3-(4-fluorophenoxy)-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide
CID 166148006
4-(4-fluorophenyl)-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide
CID 166148017
3-(4-fluorophenoxy)-N-[1-[2-[methyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide
CID 166148020

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-[(2-fluorophenyl)methoxy]phenyl]ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[(E)-1-[4-[(2-fluorophenyl)methoxy]phenyl]ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide (CID 19660346) is N-[(E)-1-[4-[(2-fluorophenyl)methoxy]phenyl]ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-1-[4-[(2-fluorophenyl)methoxy]phenyl]ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-1-[4-[(2-fluorophenyl)methoxy]phenyl]ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide is C/C(=N\NC(=O)Cn1cc([N+](=O)[O-])cn1)c1ccc(OCc2ccccc2F)cc1.
What is the InChIKey of N-[(E)-1-[4-[(2-fluorophenyl)methoxy]phenyl]ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is OTJFGKHDDYEZRI-OEAKJJBVSA-N. The full InChI is InChI=1S/C20H18FN5O4/c1-14(23-24-20(27)12-25-11-17(10-22-25)26(28)29)15-6-8-18(9-7-15)30-13-16-4-2-3-5-19(16)21/h2-11H,12-13H2,1H3,(H,24,27)/b23-14+.
What are the key properties of N-[(E)-1-[4-[(2-fluorophenyl)methoxy]phenyl]ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
N-[(E)-1-[4-[(2-fluorophenyl)methoxy]phenyl]ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 411.39 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[4-[(2-fluorophenyl)methoxy]phenyl]ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19660346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).