N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

C13H11F3N4O4 — CID 2550034

IUPACN-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H11F3N4O4/c1-24-10-3-2-8(20(22)23)6-9(10)17-12(21)7-19-5-4-11(18-19)13(14,15)16/h2-6H,7H2,1H3,(H,17,21)
InChIKeyOWZHMYVQMBBUQA-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.46
Rot. Bonds5

About N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 2550034) has the molecular formula C13H11F3N4O4 and a molecular weight of 344.25 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID2550034
Molecular FormulaC13H11F3N4O4
Molecular Weight344.25 g/mol
Exact Mass344.07
IUPAC NameN-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H11F3N4O4/c1-24-10-3-2-8(20(22)23)6-9(10)17-12(21)7-19-5-4-11(18-19)13(14,15)16/h2-6H,7H2,1H3,(H,17,21)
InChIKeyOWZHMYVQMBBUQA-UHFFFAOYSA-N
XLogP2.46
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 2550034) is N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is COc1ccc([N+](=O)[O-])cc1NC(=O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is OWZHMYVQMBBUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O4/c1-24-10-3-2-8(20(22)23)6-9(10)17-12(21)7-19-5-4-11(18-19)13(14,15)16/h2-6H,7H2,1H3,(H,17,21).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 344.25 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 2550034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).