2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide

C17H17F3N4O4 — CID 4773167

IUPAC2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide
SMILESCCOc1ccc(NC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17F3N4O4/c1-2-28-11-5-6-12(14(7-11)24(26)27)21-16(25)9-23-13(10-3-4-10)8-15(22-23)17(18,19)20/h5-8,10H,2-4,9H2,1H3,(H,21,25)
InChIKeyPAJTYHWUHKERDK-UHFFFAOYSA-N
MW398.34 g/mol
LogP3.72
Rot. Bonds7

About 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide

2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide (PubChem CID 4773167) has the molecular formula C17H17F3N4O4 and a molecular weight of 398.34 g/mol. Its IUPAC name is 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide
PubChem CID4773167
Molecular FormulaC17H17F3N4O4
Molecular Weight398.34 g/mol
Exact Mass398.12
IUPAC Name2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide
SMILESCCOc1ccc(NC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17F3N4O4/c1-2-28-11-5-6-12(14(7-11)24(26)27)21-16(25)9-23-13(10-3-4-10)8-15(22-23)17(18,19)20/h5-8,10H,2-4,9H2,1H3,(H,21,25)
InChIKeyPAJTYHWUHKERDK-UHFFFAOYSA-N
XLogP3.72
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 53.72
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 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide?
The IUPAC name of 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide (CID 4773167) is 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide is CCOc1ccc(NC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide?
The InChIKey is PAJTYHWUHKERDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O4/c1-2-28-11-5-6-12(14(7-11)24(26)27)21-16(25)9-23-13(10-3-4-10)8-15(22-23)17(18,19)20/h5-8,10H,2-4,9H2,1H3,(H,21,25).
What are the key properties of 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide?
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide has a molecular weight of 398.34 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 4773167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).