N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide

C9H7BrF7N3O — CID 19296489

IUPACN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCn1ncc(Br)c1CNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7BrF7N3O/c1-20-5(4(10)2-19-20)3-18-6(21)7(11,12)8(13,14)9(15,16)17/h2H,3H2,1H3,(H,18,21)
InChIKeyJPJZNYPXXMTKEF-UHFFFAOYSA-N
MW386.07 g/mol
LogP2.63
Rot. Bonds4

About N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide

N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 19296489) has the molecular formula C9H7BrF7N3O and a molecular weight of 386.07 g/mol. Its IUPAC name is N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

Compound NameN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide
PubChem CID19296489
Molecular FormulaC9H7BrF7N3O
Molecular Weight386.07 g/mol
Exact Mass384.97
IUPAC NameN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCn1ncc(Br)c1CNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7BrF7N3O/c1-20-5(4(10)2-19-20)3-18-6(21)7(11,12)8(13,14)9(15,16)17/h2H,3H2,1H3,(H,18,21)
InChIKeyJPJZNYPXXMTKEF-UHFFFAOYSA-N
XLogP2.63
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.07
LogP ≤ 52.63
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 N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide (CID 19296489) is N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide.
What is the SMILES notation for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The canonical SMILES for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide is Cn1ncc(Br)c1CNC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The InChIKey is JPJZNYPXXMTKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF7N3O/c1-20-5(4(10)2-19-20)3-18-6(21)7(11,12)8(13,14)9(15,16)17/h2H,3H2,1H3,(H,18,21).
What are the key properties of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 386.07 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 19296489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).