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

C10H9BrF7N3O — CID 19297555

IUPACN-[3-(4-bromopyrazol-1-yl)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESO=C(NCCCn1cc(Br)cn1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9BrF7N3O/c11-6-4-20-21(5-6)3-1-2-19-7(22)8(12,13)9(14,15)10(16,17)18/h4-5H,1-3H2,(H,19,22)
InChIKeyLSMSCESIEVXLLJ-UHFFFAOYSA-N
MW400.09 g/mol
LogP2.98
Rot. Bonds6

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

N-[3-(4-bromopyrazol-1-yl)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 19297555) has the molecular formula C10H9BrF7N3O and a molecular weight of 400.09 g/mol. Its IUPAC name is N-[3-(4-bromopyrazol-1-yl)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

Compound NameN-[3-(4-bromopyrazol-1-yl)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide
PubChem CID19297555
Molecular FormulaC10H9BrF7N3O
Molecular Weight400.09 g/mol
Exact Mass398.98
IUPAC NameN-[3-(4-bromopyrazol-1-yl)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESO=C(NCCCn1cc(Br)cn1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9BrF7N3O/c11-6-4-20-21(5-6)3-1-2-19-7(22)8(12,13)9(14,15)10(16,17)18/h4-5H,1-3H2,(H,19,22)
InChIKeyLSMSCESIEVXLLJ-UHFFFAOYSA-N
XLogP2.98
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.09
LogP ≤ 52.98
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-bromopyrazol-1-yl)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The IUPAC name of N-[3-(4-bromopyrazol-1-yl)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide (CID 19297555) is N-[3-(4-bromopyrazol-1-yl)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide.
What is the SMILES notation for N-[3-(4-bromopyrazol-1-yl)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The canonical SMILES for N-[3-(4-bromopyrazol-1-yl)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide is O=C(NCCCn1cc(Br)cn1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[3-(4-bromopyrazol-1-yl)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The InChIKey is LSMSCESIEVXLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF7N3O/c11-6-4-20-21(5-6)3-1-2-19-7(22)8(12,13)9(14,15)10(16,17)18/h4-5H,1-3H2,(H,19,22).
What are the key properties of N-[3-(4-bromopyrazol-1-yl)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
N-[3-(4-bromopyrazol-1-yl)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 400.09 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromopyrazol-1-yl)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 19297555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).