2-(4-methyl-2-nitrophenoxy)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide

C15H14F3N5O4 — CID 124855029

IUPAC2-(4-methyl-2-nitrophenoxy)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide
SMILESCc1ccc(OCC(=O)N/N=C\c2ccn(CC(F)(F)F)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14F3N5O4/c1-10-2-3-13(12(6-10)23(25)26)27-8-14(24)20-19-7-11-4-5-22(21-11)9-15(16,17)18/h2-7H,8-9H2,1H3,(H,20,24)/b19-7-
InChIKeyYLEMVAAGUMZHMY-GXHLCREISA-N
MW385.30 g/mol
LogP2.19
Rot. Bonds7

About 2-(4-methyl-2-nitrophenoxy)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide

2-(4-methyl-2-nitrophenoxy)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide (PubChem CID 124855029) has the molecular formula C15H14F3N5O4 and a molecular weight of 385.30 g/mol. Its IUPAC name is 2-(4-methyl-2-nitrophenoxy)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-methyl-2-nitrophenoxy)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide
PubChem CID124855029
Molecular FormulaC15H14F3N5O4
Molecular Weight385.30 g/mol
Exact Mass385.10
IUPAC Name2-(4-methyl-2-nitrophenoxy)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide
SMILESCc1ccc(OCC(=O)N/N=C\c2ccn(CC(F)(F)F)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14F3N5O4/c1-10-2-3-13(12(6-10)23(25)26)27-8-14(24)20-19-7-11-4-5-22(21-11)9-15(16,17)18/h2-7H,8-9H2,1H3,(H,20,24)/b19-7-
InChIKeyYLEMVAAGUMZHMY-GXHLCREISA-N
XLogP2.19
TPSA111.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 52.19
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-(4-methyl-2-nitrophenoxy)-N-(naphthalen-1-ylmethylideneamino)acetamide
CID 1245758
N-[(Z)-(3-iodo-4-methoxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 41301188
N-[(Z)-(2-hydroxy-5-iodophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 136882181
N-[(E)-(2-hydroxy-5-iodo-3-methylphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 135590024
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 135590004
5-[(E)-[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate
CID 6886171
N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 136689283
sodium 5-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate
CID 171151871
2-(4-methyl-2-nitrophenoxy)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 41031515
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 136755616
N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 135589998
2-(4-methyl-2-nitrophenoxy)-N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 41300970

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-nitrophenoxy)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-(4-methyl-2-nitrophenoxy)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide (CID 124855029) is 2-(4-methyl-2-nitrophenoxy)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-methyl-2-nitrophenoxy)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-methyl-2-nitrophenoxy)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide is Cc1ccc(OCC(=O)N/N=C\c2ccn(CC(F)(F)F)n2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methyl-2-nitrophenoxy)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide?
The InChIKey is YLEMVAAGUMZHMY-GXHLCREISA-N. The full InChI is InChI=1S/C15H14F3N5O4/c1-10-2-3-13(12(6-10)23(25)26)27-8-14(24)20-19-7-11-4-5-22(21-11)9-15(16,17)18/h2-7H,8-9H2,1H3,(H,20,24)/b19-7-.
What are the key properties of 2-(4-methyl-2-nitrophenoxy)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide?
2-(4-methyl-2-nitrophenoxy)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide has a molecular weight of 385.30 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-nitrophenoxy)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 124855029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).