2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide

C16H19FN4O4 — CID 18119591

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide
SMILESCc1nn(CC(=O)N(C)CCOc2ccc(F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H19FN4O4/c1-11-16(21(23)24)12(2)20(18-11)10-15(22)19(3)8-9-25-14-6-4-13(17)5-7-14/h4-7H,8-10H2,1-3H3
InChIKeyXEHHIMOTXIYJMS-UHFFFAOYSA-N
MW350.35 g/mol
LogP2.08
Rot. Bonds7

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide (PubChem CID 18119591) has the molecular formula C16H19FN4O4 and a molecular weight of 350.35 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide
PubChem CID18119591
Molecular FormulaC16H19FN4O4
Molecular Weight350.35 g/mol
Exact Mass350.14
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide
SMILESCc1nn(CC(=O)N(C)CCOc2ccc(F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H19FN4O4/c1-11-16(21(23)24)12(2)20(18-11)10-15(22)19(3)8-9-25-14-6-4-13(17)5-7-14/h4-7H,8-10H2,1-3H3
InChIKeyXEHHIMOTXIYJMS-UHFFFAOYSA-N
XLogP2.08
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 52.08
H-Bond Donors ≤ 50
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-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide (CID 18119591) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide is Cc1nn(CC(=O)N(C)CCOc2ccc(F)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide?
The InChIKey is XEHHIMOTXIYJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O4/c1-11-16(21(23)24)12(2)20(18-11)10-15(22)19(3)8-9-25-14-6-4-13(17)5-7-14/h4-7H,8-10H2,1-3H3.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide has a molecular weight of 350.35 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide is sourced from PubChem (CID 18119591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).