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

C15H17FN4O3 — CID 2569967

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
SMILESCc1nn(CC(=O)N(C)Cc2ccc(F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H17FN4O3/c1-10-15(20(22)23)11(2)19(17-10)9-14(21)18(3)8-12-4-6-13(16)7-5-12/h4-7H,8-9H2,1-3H3
InChIKeyQSXBNJLMLRJUSI-UHFFFAOYSA-N
MW320.32 g/mol
LogP2.21
Rot. Bonds5

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

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide (PubChem CID 2569967) has the molecular formula C15H17FN4O3 and a molecular weight of 320.32 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
PubChem CID2569967
Molecular FormulaC15H17FN4O3
Molecular Weight320.32 g/mol
Exact Mass320.13
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
SMILESCc1nn(CC(=O)N(C)Cc2ccc(F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H17FN4O3/c1-10-15(20(22)23)11(2)19(17-10)9-14(21)18(3)8-12-4-6-13(16)7-5-12/h4-7H,8-9H2,1-3H3
InChIKeyQSXBNJLMLRJUSI-UHFFFAOYSA-N
XLogP2.21
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 52.21
H-Bond Donors ≤ 50
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 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide (CID 2569967) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide is Cc1nn(CC(=O)N(C)Cc2ccc(F)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The InChIKey is QSXBNJLMLRJUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O3/c1-10-15(20(22)23)11(2)19(17-10)9-14(21)18(3)8-12-4-6-13(16)7-5-12/h4-7H,8-9H2,1-3H3.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide has a molecular weight of 320.32 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 2569967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).