N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide

C20H17F3N4O5 — CID 6616533

IUPACN-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCOc1ccccc1Oc1ccc(C(F)(F)F)cc1NC(=O)Cn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C20H17F3N4O5/c1-12-9-18(27(29)30)25-26(12)11-19(28)24-14-10-13(20(21,22)23)7-8-15(14)32-17-6-4-3-5-16(17)31-2/h3-10H,11H2,1-2H3,(H,24,28)
InChIKeyWCBCKPXYLPQLCQ-UHFFFAOYSA-N
MW450.37 g/mol
LogP4.56
Rot. Bonds7

About N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide

N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 6616533) has the molecular formula C20H17F3N4O5 and a molecular weight of 450.37 g/mol. Its IUPAC name is N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID6616533
Molecular FormulaC20H17F3N4O5
Molecular Weight450.37 g/mol
Exact Mass450.12
IUPAC NameN-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCOc1ccccc1Oc1ccc(C(F)(F)F)cc1NC(=O)Cn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C20H17F3N4O5/c1-12-9-18(27(29)30)25-26(12)11-19(28)24-14-10-13(20(21,22)23)7-8-15(14)32-17-6-4-3-5-16(17)31-2/h3-10H,11H2,1-2H3,(H,24,28)
InChIKeyWCBCKPXYLPQLCQ-UHFFFAOYSA-N
XLogP4.56
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (CID 6616533) is N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is COc1ccccc1Oc1ccc(C(F)(F)F)cc1NC(=O)Cn1nc([N+](=O)[O-])cc1C.
What is the InChIKey of N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is WCBCKPXYLPQLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O5/c1-12-9-18(27(29)30)25-26(12)11-19(28)24-14-10-13(20(21,22)23)7-8-15(14)32-17-6-4-3-5-16(17)31-2/h3-10H,11H2,1-2H3,(H,24,28).
What are the key properties of N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 450.37 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 6616533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).