N-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide

C13H18F3N5O3 — CID 86658412

IUPACN-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide
SMILESCCn1ncc([N+](=O)[O-])c1N1CCC[C@H](NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H18F3N5O3/c1-2-20-11(10(8-17-20)21(23)24)19-6-3-4-9(5-7-19)18-12(22)13(14,15)16/h8-9H,2-7H2,1H3,(H,18,22)/t9-/m0/s1
InChIKeyAQUMPXSAQYKJOK-VIFPVBQESA-N
MW349.31 g/mol
LogP1.85
Rot. Bonds4

About N-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide

N-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 86658412) has the molecular formula C13H18F3N5O3 and a molecular weight of 349.31 g/mol. Its IUPAC name is N-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID86658412
Molecular FormulaC13H18F3N5O3
Molecular Weight349.31 g/mol
Exact Mass349.14
IUPAC NameN-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide
SMILESCCn1ncc([N+](=O)[O-])c1N1CCC[C@H](NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H18F3N5O3/c1-2-20-11(10(8-17-20)21(23)24)19-6-3-4-9(5-7-19)18-12(22)13(14,15)16/h8-9H,2-7H2,1H3,(H,18,22)/t9-/m0/s1
InChIKeyAQUMPXSAQYKJOK-VIFPVBQESA-N
XLogP1.85
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 51.85
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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Related Compounds

(4R,5R)-4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane
CID 138974069
2,2,2-trifluoro-N-(2-methyl-4-nitropyrazol-3-yl)acetamide
CID 19990250
4,4-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepane
CID 58464884
N-(1-(1-ethyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658409
(R)-N-(1-(1-ethyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658410
(R)-N-(1-(1-cyclopropylmethyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658414
(R)-N-(1-(1-cyclopropyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658415
(R)-2,2,2-trifluoro-N-(1-(1-isopropyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)acetamide
CID 86658425
(R)-N-(1-(4-amino-1-(2,2-difluoroethyl)-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoro-N-methylacetamide
CID 86679967
(S)-N-(1-(4-amino-1-(2,2-difluoroethyl)-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoro-N-methylacetamide
CID 86679975
tert-butyl 6,6-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl(methyl)carbamate
CID 86679990
tert-butyl 6,6-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepan-4-ylcarbamate
CID 86679991

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide (CID 86658412) is N-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide is CCn1ncc([N+](=O)[O-])c1N1CCC[C@H](NC(=O)C(F)(F)F)CC1.
What is the InChIKey of N-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is AQUMPXSAQYKJOK-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18F3N5O3/c1-2-20-11(10(8-17-20)21(23)24)19-6-3-4-9(5-7-19)18-12(22)13(14,15)16/h8-9H,2-7H2,1H3,(H,18,22)/t9-/m0/s1.
What are the key properties of N-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide?
N-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 349.31 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86658412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).