5-bromo-N-[3-(4-bromopyrazol-1-yl)propyl]-2-(difluoromethoxy)benzamide

C14H13Br2F2N3O2 — CID 19297517

IUPAC5-bromo-N-[3-(4-bromopyrazol-1-yl)propyl]-2-(difluoromethoxy)benzamide
SMILESO=C(NCCCn1cc(Br)cn1)c1cc(Br)ccc1OC(F)F
InChIInChI=1S/C14H13Br2F2N3O2/c15-9-2-3-12(23-14(17)18)11(6-9)13(22)19-4-1-5-21-8-10(16)7-20-21/h2-3,6-8,14H,1,4-5H2,(H,19,22)
InChIKeyIXFKHZVBHHOHGV-UHFFFAOYSA-N
MW453.08 g/mol
LogP3.83
Rot. Bonds7

About 5-bromo-N-[3-(4-bromopyrazol-1-yl)propyl]-2-(difluoromethoxy)benzamide

5-bromo-N-[3-(4-bromopyrazol-1-yl)propyl]-2-(difluoromethoxy)benzamide (PubChem CID 19297517) has the molecular formula C14H13Br2F2N3O2 and a molecular weight of 453.08 g/mol. Its IUPAC name is 5-bromo-N-[3-(4-bromopyrazol-1-yl)propyl]-2-(difluoromethoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[3-(4-bromopyrazol-1-yl)propyl]-2-(difluoromethoxy)benzamide
PubChem CID19297517
Molecular FormulaC14H13Br2F2N3O2
Molecular Weight453.08 g/mol
Exact Mass450.93
IUPAC Name5-bromo-N-[3-(4-bromopyrazol-1-yl)propyl]-2-(difluoromethoxy)benzamide
SMILESO=C(NCCCn1cc(Br)cn1)c1cc(Br)ccc1OC(F)F
InChIInChI=1S/C14H13Br2F2N3O2/c15-9-2-3-12(23-14(17)18)11(6-9)13(22)19-4-1-5-21-8-10(16)7-20-21/h2-3,6-8,14H,1,4-5H2,(H,19,22)
InChIKeyIXFKHZVBHHOHGV-UHFFFAOYSA-N
XLogP3.83
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.08
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(4-bromopyrazol-1-yl)propyl]-2-(difluoromethoxy)benzamide?
The IUPAC name of 5-bromo-N-[3-(4-bromopyrazol-1-yl)propyl]-2-(difluoromethoxy)benzamide (CID 19297517) is 5-bromo-N-[3-(4-bromopyrazol-1-yl)propyl]-2-(difluoromethoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[3-(4-bromopyrazol-1-yl)propyl]-2-(difluoromethoxy)benzamide?
The canonical SMILES for 5-bromo-N-[3-(4-bromopyrazol-1-yl)propyl]-2-(difluoromethoxy)benzamide is O=C(NCCCn1cc(Br)cn1)c1cc(Br)ccc1OC(F)F.
What is the InChIKey of 5-bromo-N-[3-(4-bromopyrazol-1-yl)propyl]-2-(difluoromethoxy)benzamide?
The InChIKey is IXFKHZVBHHOHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2F2N3O2/c15-9-2-3-12(23-14(17)18)11(6-9)13(22)19-4-1-5-21-8-10(16)7-20-21/h2-3,6-8,14H,1,4-5H2,(H,19,22).
What are the key properties of 5-bromo-N-[3-(4-bromopyrazol-1-yl)propyl]-2-(difluoromethoxy)benzamide?
5-bromo-N-[3-(4-bromopyrazol-1-yl)propyl]-2-(difluoromethoxy)benzamide has a molecular weight of 453.08 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(4-bromopyrazol-1-yl)propyl]-2-(difluoromethoxy)benzamide is sourced from PubChem (CID 19297517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).