ethane;2,2,3,3,3-pentafluoro-N-(1-methylpyrazol-3-yl)propanamide

C9H12F5N3O — CID 177229833

IUPACethane;2,2,3,3,3-pentafluoro-N-(1-methylpyrazol-3-yl)propanamide
SMILESCC.Cn1ccc(NC(=O)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C7H6F5N3O.C2H6/c1-15-3-2-4(14-15)13-5(16)6(8,9)7(10,11)12;1-2/h2-3H,1H3,(H,13,14,16);1-2H3
InChIKeyYKJRWLDVTAMONI-UHFFFAOYSA-N
MW273.20 g/mol
LogP2.58
Rot. Bonds2

About ethane;2,2,3,3,3-pentafluoro-N-(1-methylpyrazol-3-yl)propanamide

ethane;2,2,3,3,3-pentafluoro-N-(1-methylpyrazol-3-yl)propanamide (PubChem CID 177229833) has the molecular formula C9H12F5N3O and a molecular weight of 273.20 g/mol. Its IUPAC name is ethane;2,2,3,3,3-pentafluoro-N-(1-methylpyrazol-3-yl)propanamide.

Molecular Properties

Compound Nameethane;2,2,3,3,3-pentafluoro-N-(1-methylpyrazol-3-yl)propanamide
PubChem CID177229833
Molecular FormulaC9H12F5N3O
Molecular Weight273.20 g/mol
Exact Mass273.09
IUPAC Nameethane;2,2,3,3,3-pentafluoro-N-(1-methylpyrazol-3-yl)propanamide
SMILESCC.Cn1ccc(NC(=O)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C7H6F5N3O.C2H6/c1-15-3-2-4(14-15)13-5(16)6(8,9)7(10,11)12;1-2/h2-3H,1H3,(H,13,14,16);1-2H3
InChIKeyYKJRWLDVTAMONI-UHFFFAOYSA-N
XLogP2.58
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2,2,3,3,3-pentafluoro-N-(1-methylpyrazol-3-yl)propanamide?
The IUPAC name of ethane;2,2,3,3,3-pentafluoro-N-(1-methylpyrazol-3-yl)propanamide (CID 177229833) is ethane;2,2,3,3,3-pentafluoro-N-(1-methylpyrazol-3-yl)propanamide.
What is the SMILES notation for ethane;2,2,3,3,3-pentafluoro-N-(1-methylpyrazol-3-yl)propanamide?
The canonical SMILES for ethane;2,2,3,3,3-pentafluoro-N-(1-methylpyrazol-3-yl)propanamide is CC.Cn1ccc(NC(=O)C(F)(F)C(F)(F)F)n1.
What is the InChIKey of ethane;2,2,3,3,3-pentafluoro-N-(1-methylpyrazol-3-yl)propanamide?
The InChIKey is YKJRWLDVTAMONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F5N3O.C2H6/c1-15-3-2-4(14-15)13-5(16)6(8,9)7(10,11)12;1-2/h2-3H,1H3,(H,13,14,16);1-2H3.
What are the key properties of ethane;2,2,3,3,3-pentafluoro-N-(1-methylpyrazol-3-yl)propanamide?
ethane;2,2,3,3,3-pentafluoro-N-(1-methylpyrazol-3-yl)propanamide has a molecular weight of 273.20 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,2,3,3,3-pentafluoro-N-(1-methylpyrazol-3-yl)propanamide is sourced from PubChem (CID 177229833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).