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

C13H18F3N5O4 — CID 89479348

IUPAC2,2,2-trifluoro-N-[1-[3-(hydroxymethyl)-1-methyl-4-nitropyrazol-5-yl]azepan-4-yl]acetamide
SMILESCn1nc(CO)c([N+](=O)[O-])c1N1CCCC(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H18F3N5O4/c1-19-11(10(21(24)25)9(7-22)18-19)20-5-2-3-8(4-6-20)17-12(23)13(14,15)16/h8,22H,2-7H2,1H3,(H,17,23)
InChIKeyPQHRAEKDVOYSRF-UHFFFAOYSA-N
MW365.31 g/mol
LogP0.86
Rot. Bonds4

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

2,2,2-trifluoro-N-[1-[3-(hydroxymethyl)-1-methyl-4-nitropyrazol-5-yl]azepan-4-yl]acetamide (PubChem CID 89479348) has the molecular formula C13H18F3N5O4 and a molecular weight of 365.31 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[1-[3-(hydroxymethyl)-1-methyl-4-nitropyrazol-5-yl]azepan-4-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[1-[3-(hydroxymethyl)-1-methyl-4-nitropyrazol-5-yl]azepan-4-yl]acetamide
PubChem CID89479348
Molecular FormulaC13H18F3N5O4
Molecular Weight365.31 g/mol
Exact Mass365.13
IUPAC Name2,2,2-trifluoro-N-[1-[3-(hydroxymethyl)-1-methyl-4-nitropyrazol-5-yl]azepan-4-yl]acetamide
SMILESCn1nc(CO)c([N+](=O)[O-])c1N1CCCC(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H18F3N5O4/c1-19-11(10(21(24)25)9(7-22)18-19)20-5-2-3-8(4-6-20)17-12(23)13(14,15)16/h8,22H,2-7H2,1H3,(H,17,23)
InChIKeyPQHRAEKDVOYSRF-UHFFFAOYSA-N
XLogP0.86
TPSA113.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 50.86
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-[1-[3-(hydroxymethyl)-1-methyl-4-nitropyrazol-5-yl]azepan-4-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[1-[3-(hydroxymethyl)-1-methyl-4-nitropyrazol-5-yl]azepan-4-yl]acetamide (CID 89479348) is 2,2,2-trifluoro-N-[1-[3-(hydroxymethyl)-1-methyl-4-nitropyrazol-5-yl]azepan-4-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[1-[3-(hydroxymethyl)-1-methyl-4-nitropyrazol-5-yl]azepan-4-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[1-[3-(hydroxymethyl)-1-methyl-4-nitropyrazol-5-yl]azepan-4-yl]acetamide is Cn1nc(CO)c([N+](=O)[O-])c1N1CCCC(NC(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-N-[1-[3-(hydroxymethyl)-1-methyl-4-nitropyrazol-5-yl]azepan-4-yl]acetamide?
The InChIKey is PQHRAEKDVOYSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5O4/c1-19-11(10(21(24)25)9(7-22)18-19)20-5-2-3-8(4-6-20)17-12(23)13(14,15)16/h8,22H,2-7H2,1H3,(H,17,23).
What are the key properties of 2,2,2-trifluoro-N-[1-[3-(hydroxymethyl)-1-methyl-4-nitropyrazol-5-yl]azepan-4-yl]acetamide?
2,2,2-trifluoro-N-[1-[3-(hydroxymethyl)-1-methyl-4-nitropyrazol-5-yl]azepan-4-yl]acetamide has a molecular weight of 365.31 g/mol, XLogP of 0.86, 4 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-[1-[3-(hydroxymethyl)-1-methyl-4-nitropyrazol-5-yl]azepan-4-yl]acetamide is sourced from PubChem (CID 89479348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).