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

C12H16F3N5O4 — CID 86680115

IUPAC2,2,2-trifluoro-N-[5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
SMILESCn1ncc([N+](=O)[O-])c1N1CCC(O)C(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H16F3N5O4/c1-18-10(8(6-16-18)20(23)24)19-4-2-7(9(21)3-5-19)17-11(22)12(13,14)15/h6-7,9,21H,2-5H2,1H3,(H,17,22)
InChIKeyWPTVFTBQCFFTOR-UHFFFAOYSA-N
MW351.29 g/mol
LogP0.34
Rot. Bonds3

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

2,2,2-trifluoro-N-[5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide (PubChem CID 86680115) has the molecular formula C12H16F3N5O4 and a molecular weight of 351.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
PubChem CID86680115
Molecular FormulaC12H16F3N5O4
Molecular Weight351.29 g/mol
Exact Mass351.12
IUPAC Name2,2,2-trifluoro-N-[5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
SMILESCn1ncc([N+](=O)[O-])c1N1CCC(O)C(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H16F3N5O4/c1-18-10(8(6-16-18)20(23)24)19-4-2-7(9(21)3-5-19)17-11(22)12(13,14)15/h6-7,9,21H,2-5H2,1H3,(H,17,22)
InChIKeyWPTVFTBQCFFTOR-UHFFFAOYSA-N
XLogP0.34
TPSA113.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide (CID 86680115) is 2,2,2-trifluoro-N-[5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide is Cn1ncc([N+](=O)[O-])c1N1CCC(O)C(NC(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-N-[5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide?
The InChIKey is WPTVFTBQCFFTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5O4/c1-18-10(8(6-16-18)20(23)24)19-4-2-7(9(21)3-5-19)17-11(22)12(13,14)15/h6-7,9,21H,2-5H2,1H3,(H,17,22).
What are the key properties of 2,2,2-trifluoro-N-[5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide?
2,2,2-trifluoro-N-[5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide has a molecular weight of 351.29 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide is sourced from PubChem (CID 86680115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).