N-[2-(4-fluorophenyl)ethyl]-2-(6-nitroindazol-1-yl)acetamide

C17H15FN4O3 — CID 18151463

IUPACN-[2-(4-fluorophenyl)ethyl]-2-(6-nitroindazol-1-yl)acetamide
SMILESO=C(Cn1ncc2ccc([N+](=O)[O-])cc21)NCCc1ccc(F)cc1
InChIInChI=1S/C17H15FN4O3/c18-14-4-1-12(2-5-14)7-8-19-17(23)11-21-16-9-15(22(24)25)6-3-13(16)10-20-21/h1-6,9-10H,7-8,11H2,(H,19,23)
InChIKeyKBAITVRLRYVIAN-UHFFFAOYSA-N
MW342.33 g/mol
LogP2.44
Rot. Bonds6

About N-[2-(4-fluorophenyl)ethyl]-2-(6-nitroindazol-1-yl)acetamide

N-[2-(4-fluorophenyl)ethyl]-2-(6-nitroindazol-1-yl)acetamide (PubChem CID 18151463) has the molecular formula C17H15FN4O3 and a molecular weight of 342.33 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-2-(6-nitroindazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-2-(6-nitroindazol-1-yl)acetamide
PubChem CID18151463
Molecular FormulaC17H15FN4O3
Molecular Weight342.33 g/mol
Exact Mass342.11
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-2-(6-nitroindazol-1-yl)acetamide
SMILESO=C(Cn1ncc2ccc([N+](=O)[O-])cc21)NCCc1ccc(F)cc1
InChIInChI=1S/C17H15FN4O3/c18-14-4-1-12(2-5-14)7-8-19-17(23)11-21-16-9-15(22(24)25)6-3-13(16)10-20-21/h1-6,9-10H,7-8,11H2,(H,19,23)
InChIKeyKBAITVRLRYVIAN-UHFFFAOYSA-N
XLogP2.44
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-fluorophenyl)ethyl]-2-(6-nitroindazol-1-yl)acetamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-(6-nitroindazol-1-yl)acetamide (CID 18151463) is N-[2-(4-fluorophenyl)ethyl]-2-(6-nitroindazol-1-yl)acetamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-2-(6-nitroindazol-1-yl)acetamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-2-(6-nitroindazol-1-yl)acetamide is O=C(Cn1ncc2ccc([N+](=O)[O-])cc21)NCCc1ccc(F)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-2-(6-nitroindazol-1-yl)acetamide?
The InChIKey is KBAITVRLRYVIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O3/c18-14-4-1-12(2-5-14)7-8-19-17(23)11-21-16-9-15(22(24)25)6-3-13(16)10-20-21/h1-6,9-10H,7-8,11H2,(H,19,23).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-2-(6-nitroindazol-1-yl)acetamide?
N-[2-(4-fluorophenyl)ethyl]-2-(6-nitroindazol-1-yl)acetamide has a molecular weight of 342.33 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-2-(6-nitroindazol-1-yl)acetamide is sourced from PubChem (CID 18151463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).