2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(2-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide

C22H22FN5O4 — CID 3285686

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(2-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide
SMILESCC(=NNC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C22H22FN5O4/c1-14(24-25-21(29)12-27-16(3)22(28(30)31)15(2)26-27)17-8-10-19(11-9-17)32-13-18-6-4-5-7-20(18)23/h4-11H,12-13H2,1-3H3,(H,25,29)
InChIKeyWKRYIBYUQSQMRG-UHFFFAOYSA-N
MW439.45 g/mol
LogP3.67
Rot. Bonds8

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(2-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(2-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide (PubChem CID 3285686) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(2-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(2-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide
PubChem CID3285686
Molecular FormulaC22H22FN5O4
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(2-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide
SMILESCC(=NNC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C22H22FN5O4/c1-14(24-25-21(29)12-27-16(3)22(28(30)31)15(2)26-27)17-8-10-19(11-9-17)32-13-18-6-4-5-7-20(18)23/h4-11H,12-13H2,1-3H3,(H,25,29)
InChIKeyWKRYIBYUQSQMRG-UHFFFAOYSA-N
XLogP3.67
TPSA111.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 53.67
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

2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N'-[(1E)-1-(4-hydroxy-3-methoxyphenyl)ethylidene]acetohydrazide
CID 135613620
N'-[(E)-{3-ethoxy-4-[(4-fluorobenzyl)oxy]phenyl}methylidene]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 6884009
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 841200
2-(4-Methylphenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 2548102
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(4-methoxybenzyl)butanamide
CID 5056530
1-{2-methoxy-5-[(E)-(2-phenylhydrazinylidene)methyl]benzyl}-3,5-dimethyl-4-nitro-1H-pyrazole
CID 9676959
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
(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-acetic acid [1-(4-hydroxy-phenyl)-eth-(E)-ylidene]-hydrazide
CID 135517115
N'-[(1E)-1-(4-methoxyphenyl)ethylidene]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 5424841
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

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(2-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(2-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide (CID 3285686) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(2-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(2-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(2-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide is CC(=NNC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1ccc(OCc2ccccc2F)cc1.
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(2-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide?
The InChIKey is WKRYIBYUQSQMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4/c1-14(24-25-21(29)12-27-16(3)22(28(30)31)15(2)26-27)17-8-10-19(11-9-17)32-13-18-6-4-5-7-20(18)23/h4-11H,12-13H2,1-3H3,(H,25,29).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(2-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(2-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide has a molecular weight of 439.45 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(2-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide is sourced from PubChem (CID 3285686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).