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

C14H15FN4O3 — CID 841169

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-fluorophenyl)methyl]acetamide
SMILESCc1nn(CC(=O)NCc2ccccc2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H15FN4O3/c1-9-14(19(21)22)10(2)18(17-9)8-13(20)16-7-11-5-3-4-6-12(11)15/h3-6H,7-8H2,1-2H3,(H,16,20)
InChIKeyAFLSYVSUTRBVBG-UHFFFAOYSA-N
MW306.30 g/mol
LogP1.86
Rot. Bonds5

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

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-fluorophenyl)methyl]acetamide (PubChem CID 841169) has the molecular formula C14H15FN4O3 and a molecular weight of 306.30 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-fluorophenyl)methyl]acetamide
PubChem CID841169
Molecular FormulaC14H15FN4O3
Molecular Weight306.30 g/mol
Exact Mass306.11
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-fluorophenyl)methyl]acetamide
SMILESCc1nn(CC(=O)NCc2ccccc2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H15FN4O3/c1-9-14(19(21)22)10(2)18(17-9)8-13(20)16-7-11-5-3-4-6-12(11)15/h3-6H,7-8H2,1-2H3,(H,16,20)
InChIKeyAFLSYVSUTRBVBG-UHFFFAOYSA-N
XLogP1.86
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 51.86
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 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-fluorophenyl)methyl]acetamide (CID 841169) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-fluorophenyl)methyl]acetamide is Cc1nn(CC(=O)NCc2ccccc2F)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-fluorophenyl)methyl]acetamide?
The InChIKey is AFLSYVSUTRBVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O3/c1-9-14(19(21)22)10(2)18(17-9)8-13(20)16-7-11-5-3-4-6-12(11)15/h3-6H,7-8H2,1-2H3,(H,16,20).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-fluorophenyl)methyl]acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-fluorophenyl)methyl]acetamide has a molecular weight of 306.30 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 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-[(2-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 841169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).