2,2,2-trifluoro-N-[1-(3-formyl-1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide

C13H16F3N5O4 — CID 89479409

IUPAC2,2,2-trifluoro-N-[1-(3-formyl-1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
SMILESCn1nc(C=O)c([N+](=O)[O-])c1N1CCCC(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H16F3N5O4/c1-19-11(10(21(24)25)9(7-22)18-19)20-5-2-3-8(4-6-20)17-12(23)13(14,15)16/h7-8H,2-6H2,1H3,(H,17,23)
InChIKeyHKKCMCSFXDTRJJ-UHFFFAOYSA-N
MW363.30 g/mol
LogP1.18
Rot. Bonds4

About 2,2,2-trifluoro-N-[1-(3-formyl-1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide

2,2,2-trifluoro-N-[1-(3-formyl-1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide (PubChem CID 89479409) has the molecular formula C13H16F3N5O4 and a molecular weight of 363.30 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[1-(3-formyl-1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[1-(3-formyl-1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
PubChem CID89479409
Molecular FormulaC13H16F3N5O4
Molecular Weight363.30 g/mol
Exact Mass363.12
IUPAC Name2,2,2-trifluoro-N-[1-(3-formyl-1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
SMILESCn1nc(C=O)c([N+](=O)[O-])c1N1CCCC(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H16F3N5O4/c1-19-11(10(21(24)25)9(7-22)18-19)20-5-2-3-8(4-6-20)17-12(23)13(14,15)16/h7-8H,2-6H2,1H3,(H,17,23)
InChIKeyHKKCMCSFXDTRJJ-UHFFFAOYSA-N
XLogP1.18
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2,2,2-trifluoro-N-[1-(3-formyl-1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[1-(3-formyl-1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide (CID 89479409) is 2,2,2-trifluoro-N-[1-(3-formyl-1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[1-(3-formyl-1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[1-(3-formyl-1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide is Cn1nc(C=O)c([N+](=O)[O-])c1N1CCCC(NC(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-N-[1-(3-formyl-1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide?
The InChIKey is HKKCMCSFXDTRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5O4/c1-19-11(10(21(24)25)9(7-22)18-19)20-5-2-3-8(4-6-20)17-12(23)13(14,15)16/h7-8H,2-6H2,1H3,(H,17,23).
What are the key properties of 2,2,2-trifluoro-N-[1-(3-formyl-1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide?
2,2,2-trifluoro-N-[1-(3-formyl-1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide has a molecular weight of 363.30 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[1-(3-formyl-1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide is sourced from PubChem (CID 89479409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).