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

C14H20F3N5O3 — CID 86658425

IUPAC2,2,2-trifluoro-N-[(4R)-1-(4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-yl]acetamide
SMILESCC(C)n1ncc([N+](=O)[O-])c1N1CCC[C@@H](NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H20F3N5O3/c1-9(2)21-12(11(8-18-21)22(24)25)20-6-3-4-10(5-7-20)19-13(23)14(15,16)17/h8-10H,3-7H2,1-2H3,(H,19,23)/t10-/m1/s1
InChIKeyMECCFTSTFZSFHJ-SNVBAGLBSA-N
MW363.34 g/mol
LogP2.41
Rot. Bonds4

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

2,2,2-trifluoro-N-[(4R)-1-(4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-yl]acetamide (PubChem CID 86658425) has the molecular formula C14H20F3N5O3 and a molecular weight of 363.34 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(4R)-1-(4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(4R)-1-(4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-yl]acetamide
PubChem CID86658425
Molecular FormulaC14H20F3N5O3
Molecular Weight363.34 g/mol
Exact Mass363.15
IUPAC Name2,2,2-trifluoro-N-[(4R)-1-(4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-yl]acetamide
SMILESCC(C)n1ncc([N+](=O)[O-])c1N1CCC[C@@H](NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H20F3N5O3/c1-9(2)21-12(11(8-18-21)22(24)25)20-6-3-4-10(5-7-20)19-13(23)14(15,16)17/h8-10H,3-7H2,1-2H3,(H,19,23)/t10-/m1/s1
InChIKeyMECCFTSTFZSFHJ-SNVBAGLBSA-N
XLogP2.41
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 52.41
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
(S)-N-(1-(1-ethyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658412
(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)-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 2,2,2-trifluoro-N-[(4R)-1-(4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(4R)-1-(4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-yl]acetamide (CID 86658425) is 2,2,2-trifluoro-N-[(4R)-1-(4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(4R)-1-(4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(4R)-1-(4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-yl]acetamide is CC(C)n1ncc([N+](=O)[O-])c1N1CCC[C@@H](NC(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-N-[(4R)-1-(4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-yl]acetamide?
The InChIKey is MECCFTSTFZSFHJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H20F3N5O3/c1-9(2)21-12(11(8-18-21)22(24)25)20-6-3-4-10(5-7-20)19-13(23)14(15,16)17/h8-10H,3-7H2,1-2H3,(H,19,23)/t10-/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[(4R)-1-(4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-yl]acetamide?
2,2,2-trifluoro-N-[(4R)-1-(4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-yl]acetamide has a molecular weight of 363.34 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(4R)-1-(4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-yl]acetamide is sourced from PubChem (CID 86658425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).