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

C13H16F5N5O3 — CID 89456426

IUPACN-[1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1CCCN(c2c([N+](=O)[O-])cnn2CC(F)F)CC1)C(F)(F)F
InChIInChI=1S/C13H16F5N5O3/c14-10(15)7-22-11(9(6-19-22)23(25)26)21-4-1-2-8(3-5-21)20-12(24)13(16,17)18/h6,8,10H,1-5,7H2,(H,20,24)
InChIKeyOMVCMIWASAMINP-UHFFFAOYSA-N
MW385.29 g/mol
LogP2.09
Rot. Bonds5

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

N-[1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 89456426) has the molecular formula C13H16F5N5O3 and a molecular weight of 385.29 g/mol. Its IUPAC name is N-[1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID89456426
Molecular FormulaC13H16F5N5O3
Molecular Weight385.29 g/mol
Exact Mass385.12
IUPAC NameN-[1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1CCCN(c2c([N+](=O)[O-])cnn2CC(F)F)CC1)C(F)(F)F
InChIInChI=1S/C13H16F5N5O3/c14-10(15)7-22-11(9(6-19-22)23(25)26)21-4-1-2-8(3-5-21)20-12(24)13(16,17)18/h6,8,10H,1-5,7H2,(H,20,24)
InChIKeyOMVCMIWASAMINP-UHFFFAOYSA-N
XLogP2.09
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 52.09
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)-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

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide (CID 89456426) is N-[1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide is O=C(NC1CCCN(c2c([N+](=O)[O-])cnn2CC(F)F)CC1)C(F)(F)F.
What is the InChIKey of N-[1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is OMVCMIWASAMINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F5N5O3/c14-10(15)7-22-11(9(6-19-22)23(25)26)21-4-1-2-8(3-5-21)20-12(24)13(16,17)18/h6,8,10H,1-5,7H2,(H,20,24).
What are the key properties of N-[1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide?
N-[1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 385.29 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 89456426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).