1,1,1-trifluoro-3-[(4R)-1-(4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-yl]propan-2-one

C15H21F3N4O3 — CID 58464743

IUPAC1,1,1-trifluoro-3-[(4R)-1-(4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-yl]propan-2-one
SMILESCC(C)n1ncc([N+](=O)[O-])c1N1CCC[C@@H](CC(=O)C(F)(F)F)CC1
InChIInChI=1S/C15H21F3N4O3/c1-10(2)21-14(12(9-19-21)22(24)25)20-6-3-4-11(5-7-20)8-13(23)15(16,17)18/h9-11H,3-8H2,1-2H3/t11-/m1/s1
InChIKeyJJMMTCWVTOUYNG-LLVKDONJSA-N
MW362.35 g/mol
LogP3.50
Rot. Bonds5

About 1,1,1-trifluoro-3-[(4R)-1-(4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-yl]propan-2-one

1,1,1-trifluoro-3-[(4R)-1-(4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-yl]propan-2-one (PubChem CID 58464743) has the molecular formula C15H21F3N4O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[(4R)-1-(4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-yl]propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[(4R)-1-(4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-yl]propan-2-one
PubChem CID58464743
Molecular FormulaC15H21F3N4O3
Molecular Weight362.35 g/mol
Exact Mass362.16
IUPAC Name1,1,1-trifluoro-3-[(4R)-1-(4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-yl]propan-2-one
SMILESCC(C)n1ncc([N+](=O)[O-])c1N1CCC[C@@H](CC(=O)C(F)(F)F)CC1
InChIInChI=1S/C15H21F3N4O3/c1-10(2)21-14(12(9-19-21)22(24)25)20-6-3-4-11(5-7-20)8-13(23)15(16,17)18/h9-11H,3-8H2,1-2H3/t11-/m1/s1
InChIKeyJJMMTCWVTOUYNG-LLVKDONJSA-N
XLogP3.50
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.50
H-Bond Donors ≤ 50
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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Related Compounds

3-[(4R)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
CID 58464844
3-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
CID 58464874
3-[(4R)-1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-1,1,1-trifluoropropan-2-one
CID 58464881
4,4-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepane
CID 58464884
3-[1-(1-Ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
CID 58464888
3-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
CID 58464934
3-[5,5-Difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
CID 58465057
1-(1-methyl-4-nitro-1H-pyrazol-5-yl)-4-(trifluoromethyl)azepan-4-ol
CID 86680134
2,2,2-trifluoro-N-[(4R)-5-formyl-1-(2-methyl-4-nitro-pyrazol-3-yl)azepan-4-yl]acetamide
CID 86680158
(R)-N-(1-(1-(2,2-difluoroethyl)-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoro-N-methylacetamide
CID 86712990
N-[(4R)-5-(difluoromethyl)-1-(2-methyl-4-nitropyrazol-3-yl)azepan-4-yl]-2,2,2-trifluoroacetamide
CID 89456550
N-[1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide
CID 89456681

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[(4R)-1-(4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-yl]propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-[(4R)-1-(4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-yl]propan-2-one (CID 58464743) is 1,1,1-trifluoro-3-[(4R)-1-(4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-yl]propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-[(4R)-1-(4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-yl]propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-[(4R)-1-(4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-yl]propan-2-one is CC(C)n1ncc([N+](=O)[O-])c1N1CCC[C@@H](CC(=O)C(F)(F)F)CC1.
What is the InChIKey of 1,1,1-trifluoro-3-[(4R)-1-(4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-yl]propan-2-one?
The InChIKey is JJMMTCWVTOUYNG-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21F3N4O3/c1-10(2)21-14(12(9-19-21)22(24)25)20-6-3-4-11(5-7-20)8-13(23)15(16,17)18/h9-11H,3-8H2,1-2H3/t11-/m1/s1.
What are the key properties of 1,1,1-trifluoro-3-[(4R)-1-(4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-yl]propan-2-one?
1,1,1-trifluoro-3-[(4R)-1-(4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-yl]propan-2-one has a molecular weight of 362.35 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[(4R)-1-(4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-yl]propan-2-one is sourced from PubChem (CID 58464743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).