N-[1-[3-(difluoromethyl)-1-methyl-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide

C13H16F5N5O3 — CID 89479511

IUPACN-[1-[3-(difluoromethyl)-1-methyl-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide
SMILESCn1nc(C(F)F)c([N+](=O)[O-])c1N1CCCC(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H16F5N5O3/c1-21-11(9(23(25)26)8(20-21)10(14)15)22-5-2-3-7(4-6-22)19-12(24)13(16,17)18/h7,10H,2-6H2,1H3,(H,19,24)
InChIKeyBZJQUHXXXLFWCP-UHFFFAOYSA-N
MW385.29 g/mol
LogP2.30
Rot. Bonds4

About N-[1-[3-(difluoromethyl)-1-methyl-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide

N-[1-[3-(difluoromethyl)-1-methyl-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 89479511) has the molecular formula C13H16F5N5O3 and a molecular weight of 385.29 g/mol. Its IUPAC name is N-[1-[3-(difluoromethyl)-1-methyl-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-[3-(difluoromethyl)-1-methyl-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID89479511
Molecular FormulaC13H16F5N5O3
Molecular Weight385.29 g/mol
Exact Mass385.12
IUPAC NameN-[1-[3-(difluoromethyl)-1-methyl-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide
SMILESCn1nc(C(F)F)c([N+](=O)[O-])c1N1CCCC(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H16F5N5O3/c1-21-11(9(23(25)26)8(20-21)10(14)15)22-5-2-3-7(4-6-22)19-12(24)13(16,17)18/h7,10H,2-6H2,1H3,(H,19,24)
InChIKeyBZJQUHXXXLFWCP-UHFFFAOYSA-N
XLogP2.30
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 52.30
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-[1-[3-(difluoromethyl)-1-methyl-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-[3-(difluoromethyl)-1-methyl-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide (CID 89479511) is N-[1-[3-(difluoromethyl)-1-methyl-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-[3-(difluoromethyl)-1-methyl-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-[3-(difluoromethyl)-1-methyl-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide is Cn1nc(C(F)F)c([N+](=O)[O-])c1N1CCCC(NC(=O)C(F)(F)F)CC1.
What is the InChIKey of N-[1-[3-(difluoromethyl)-1-methyl-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is BZJQUHXXXLFWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F5N5O3/c1-21-11(9(23(25)26)8(20-21)10(14)15)22-5-2-3-7(4-6-22)19-12(24)13(16,17)18/h7,10H,2-6H2,1H3,(H,19,24).
What are the key properties of N-[1-[3-(difluoromethyl)-1-methyl-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide?
N-[1-[3-(difluoromethyl)-1-methyl-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 385.29 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(difluoromethyl)-1-methyl-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 89479511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).