3-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one

C14H19F3N4O3 — CID 58464874

IUPAC3-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
SMILESCCn1ncc([N+](=O)[O-])c1N1CCC[C@H](CC(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H19F3N4O3/c1-2-20-13(11(9-18-20)21(23)24)19-6-3-4-10(5-7-19)8-12(22)14(15,16)17/h9-10H,2-8H2,1H3/t10-/m0/s1
InChIKeyUFOJOBOFKGZWNY-JTQLQIEISA-N
MW348.33 g/mol
LogP2.94
Rot. Bonds5

About 3-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one

3-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one (PubChem CID 58464874) has the molecular formula C14H19F3N4O3 and a molecular weight of 348.33 g/mol. Its IUPAC name is 3-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
PubChem CID58464874
Molecular FormulaC14H19F3N4O3
Molecular Weight348.33 g/mol
Exact Mass348.14
IUPAC Name3-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
SMILESCCn1ncc([N+](=O)[O-])c1N1CCC[C@H](CC(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H19F3N4O3/c1-2-20-13(11(9-18-20)21(23)24)19-6-3-4-10(5-7-19)8-12(22)14(15,16)17/h9-10H,2-8H2,1H3/t10-/m0/s1
InChIKeyUFOJOBOFKGZWNY-JTQLQIEISA-N
XLogP2.94
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 52.94
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'}

Analyze 3-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one with MolForge

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Related Compounds

[1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepan-4-yl]carbamic acid
CID 89456457
(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol
CID 129411112
N-[1-ethyl-5-[(4R)-4-(3,3,3-trifluoro-2-oxopropyl)azepan-1-yl]pyrazol-4-yl]-2-(2-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide
CID 58464961
tert-butyl-[[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]piperidin-4-yl]methyl]carbamic acid
CID 67436520
3-(4-ethylazepan-1-yl)-4-nitrobenzoic acid
CID 82768863
N-(4-tert-butylcyclohexyl)-1-ethyl-4-nitropyrazole-5-carboxamide
CID 19575478
2,2,2-trifluoro-N-[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
CID 86713001
6-(3-ethylpyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 113417729
1-(cyclopropylmethyl)-5-ethyl-4-nitropyrazole
CID 139947434
(3R,4S)-3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine
CID 129411738
methylcyclopropane;2,2,2-trifluoro-N-[1-(4-nitro-1H-pyrazol-5-yl)azepan-4-yl]acetamide
CID 89480428
ethyl 2-[1-(5-methylsulfonyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate
CID 71238455

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one (CID 58464874) is 3-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one is CCn1ncc([N+](=O)[O-])c1N1CCC[C@H](CC(=O)C(F)(F)F)CC1.
What is the InChIKey of 3-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one?
The InChIKey is UFOJOBOFKGZWNY-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19F3N4O3/c1-2-20-13(11(9-18-20)21(23)24)19-6-3-4-10(5-7-19)8-12(22)14(15,16)17/h9-10H,2-8H2,1H3/t10-/m0/s1.
What are the key properties of 3-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one?
3-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one has a molecular weight of 348.33 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 58464874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).