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

C12H14F5N5O3 — CID 87400101

IUPACN-[5,5-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide
SMILESCn1ncc([N+](=O)[O-])c1N1CCC(NC(=O)C(F)(F)F)C(F)(F)CC1
InChIInChI=1S/C12H14F5N5O3/c1-20-9(7(6-18-20)22(24)25)21-4-2-8(11(13,14)3-5-21)19-10(23)12(15,16)17/h6,8H,2-5H2,1H3,(H,19,23)
InChIKeyZZIVATITBFDXPG-UHFFFAOYSA-N
MW371.27 g/mol
LogP1.61
Rot. Bonds3

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

N-[5,5-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 87400101) has the molecular formula C12H14F5N5O3 and a molecular weight of 371.27 g/mol. Its IUPAC name is N-[5,5-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[5,5-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID87400101
Molecular FormulaC12H14F5N5O3
Molecular Weight371.27 g/mol
Exact Mass371.10
IUPAC NameN-[5,5-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide
SMILESCn1ncc([N+](=O)[O-])c1N1CCC(NC(=O)C(F)(F)F)C(F)(F)CC1
InChIInChI=1S/C12H14F5N5O3/c1-20-9(7(6-18-20)22(24)25)21-4-2-8(11(13,14)3-5-21)19-10(23)12(15,16)17/h6,8H,2-5H2,1H3,(H,19,23)
InChIKeyZZIVATITBFDXPG-UHFFFAOYSA-N
XLogP1.61
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.27
LogP ≤ 51.61
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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Frequently Asked Questions

What is the IUPAC name of N-[5,5-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[5,5-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide (CID 87400101) is N-[5,5-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[5,5-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[5,5-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide is Cn1ncc([N+](=O)[O-])c1N1CCC(NC(=O)C(F)(F)F)C(F)(F)CC1.
What is the InChIKey of N-[5,5-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is ZZIVATITBFDXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F5N5O3/c1-20-9(7(6-18-20)22(24)25)21-4-2-8(11(13,14)3-5-21)19-10(23)12(15,16)17/h6,8H,2-5H2,1H3,(H,19,23).
What are the key properties of N-[5,5-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide?
N-[5,5-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 371.27 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,5-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87400101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).