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

C11H11BrF7N3O — CID 19329894

IUPACN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCc1nn(CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1Br
InChIInChI=1S/C11H11BrF7N3O/c1-6-7(12)5-22(21-6)4-2-3-20-8(23)9(13,14)10(15,16)11(17,18)19/h5H,2-4H2,1H3,(H,20,23)
InChIKeyFGDFQKKMGFQCQT-UHFFFAOYSA-N
MW414.12 g/mol
LogP3.29
Rot. Bonds6

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

N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 19329894) has the molecular formula C11H11BrF7N3O and a molecular weight of 414.12 g/mol. Its IUPAC name is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

Compound NameN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide
PubChem CID19329894
Molecular FormulaC11H11BrF7N3O
Molecular Weight414.12 g/mol
Exact Mass413.00
IUPAC NameN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCc1nn(CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1Br
InChIInChI=1S/C11H11BrF7N3O/c1-6-7(12)5-22(21-6)4-2-3-20-8(23)9(13,14)10(15,16)11(17,18)19/h5H,2-4H2,1H3,(H,20,23)
InChIKeyFGDFQKKMGFQCQT-UHFFFAOYSA-N
XLogP3.29
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.12
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The IUPAC name of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide (CID 19329894) is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide.
What is the SMILES notation for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The canonical SMILES for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide is Cc1nn(CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1Br.
What is the InChIKey of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The InChIKey is FGDFQKKMGFQCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF7N3O/c1-6-7(12)5-22(21-6)4-2-3-20-8(23)9(13,14)10(15,16)11(17,18)19/h5H,2-4H2,1H3,(H,20,23).
What are the key properties of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 414.12 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 19329894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).