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

C13H15F5N4O3 — CID 58465057

IUPAC3-[5,5-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
SMILESCn1ncc([N+](=O)[O-])c1N1CCC(CC(=O)C(F)(F)F)C(F)(F)CC1
InChIInChI=1S/C13H15F5N4O3/c1-20-11(9(7-19-20)22(24)25)21-4-2-8(12(14,15)3-5-21)6-10(23)13(16,17)18/h7-8H,2-6H2,1H3
InChIKeyBAORQPGCNMXQME-UHFFFAOYSA-N
MW370.28 g/mol
LogP2.70
Rot. Bonds4

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

3-[5,5-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one (PubChem CID 58465057) has the molecular formula C13H15F5N4O3 and a molecular weight of 370.28 g/mol. Its IUPAC name is 3-[5,5-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-[5,5-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
PubChem CID58465057
Molecular FormulaC13H15F5N4O3
Molecular Weight370.28 g/mol
Exact Mass370.11
IUPAC Name3-[5,5-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
SMILESCn1ncc([N+](=O)[O-])c1N1CCC(CC(=O)C(F)(F)F)C(F)(F)CC1
InChIInChI=1S/C13H15F5N4O3/c1-20-11(9(7-19-20)22(24)25)21-4-2-8(12(14,15)3-5-21)6-10(23)13(16,17)18/h7-8H,2-6H2,1H3
InChIKeyBAORQPGCNMXQME-UHFFFAOYSA-N
XLogP2.70
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 52.70
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5,5-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-[5,5-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one (CID 58465057) is 3-[5,5-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-[5,5-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-[5,5-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one is Cn1ncc([N+](=O)[O-])c1N1CCC(CC(=O)C(F)(F)F)C(F)(F)CC1.
What is the InChIKey of 3-[5,5-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one?
The InChIKey is BAORQPGCNMXQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F5N4O3/c1-20-11(9(7-19-20)22(24)25)21-4-2-8(12(14,15)3-5-21)6-10(23)13(16,17)18/h7-8H,2-6H2,1H3.
What are the key properties of 3-[5,5-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one?
3-[5,5-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one has a molecular weight of 370.28 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,5-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 58465057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).