2,2,2-trifluoro-N-[3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide

C12H15F4N5O3 — CID 89456615

IUPAC2,2,2-trifluoro-N-[3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
SMILESCn1ncc([N+](=O)[O-])c1N1CCCC(NC(=O)C(F)(F)F)C(F)C1
InChIInChI=1S/C12H15F4N5O3/c1-19-10(9(5-17-19)21(23)24)20-4-2-3-8(7(13)6-20)18-11(22)12(14,15)16/h5,7-8H,2-4,6H2,1H3,(H,18,22)
InChIKeyMSLQEEHNQFCPFQ-UHFFFAOYSA-N
MW353.28 g/mol
LogP1.31
Rot. Bonds3

About 2,2,2-trifluoro-N-[3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide

2,2,2-trifluoro-N-[3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide (PubChem CID 89456615) has the molecular formula C12H15F4N5O3 and a molecular weight of 353.28 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
PubChem CID89456615
Molecular FormulaC12H15F4N5O3
Molecular Weight353.28 g/mol
Exact Mass353.11
IUPAC Name2,2,2-trifluoro-N-[3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
SMILESCn1ncc([N+](=O)[O-])c1N1CCCC(NC(=O)C(F)(F)F)C(F)C1
InChIInChI=1S/C12H15F4N5O3/c1-19-10(9(5-17-19)21(23)24)20-4-2-3-8(7(13)6-20)18-11(22)12(14,15)16/h5,7-8H,2-4,6H2,1H3,(H,18,22)
InChIKeyMSLQEEHNQFCPFQ-UHFFFAOYSA-N
XLogP1.31
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 51.31
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 2,2,2-trifluoro-N-[3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide (CID 89456615) is 2,2,2-trifluoro-N-[3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide is Cn1ncc([N+](=O)[O-])c1N1CCCC(NC(=O)C(F)(F)F)C(F)C1.
What is the InChIKey of 2,2,2-trifluoro-N-[3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide?
The InChIKey is MSLQEEHNQFCPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4N5O3/c1-19-10(9(5-17-19)21(23)24)20-4-2-3-8(7(13)6-20)18-11(22)12(14,15)16/h5,7-8H,2-4,6H2,1H3,(H,18,22).
What are the key properties of 2,2,2-trifluoro-N-[3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide?
2,2,2-trifluoro-N-[3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide has a molecular weight of 353.28 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide is sourced from PubChem (CID 89456615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).