1-[4-[(4-bromo-1H-pyrazol-5-yl)methoxy]phenyl]butan-1-one

C14H15BrN2O2 — CID 68724421

IUPAC1-[4-[(4-bromo-1H-pyrazol-5-yl)methoxy]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(OCc2[nH]ncc2Br)cc1
InChIInChI=1S/C14H15BrN2O2/c1-2-3-14(18)10-4-6-11(7-5-10)19-9-13-12(15)8-16-17-13/h4-8H,2-3,9H2,1H3,(H,16,17)
InChIKeyUHBQAWFEMHLQNH-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.73
Rot. Bonds6

About 1-[4-[(4-bromo-1H-pyrazol-5-yl)methoxy]phenyl]butan-1-one

1-[4-[(4-bromo-1H-pyrazol-5-yl)methoxy]phenyl]butan-1-one (PubChem CID 68724421) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 1-[4-[(4-bromo-1H-pyrazol-5-yl)methoxy]phenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-[(4-bromo-1H-pyrazol-5-yl)methoxy]phenyl]butan-1-one
PubChem CID68724421
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name1-[4-[(4-bromo-1H-pyrazol-5-yl)methoxy]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(OCc2[nH]ncc2Br)cc1
InChIInChI=1S/C14H15BrN2O2/c1-2-3-14(18)10-4-6-11(7-5-10)19-9-13-12(15)8-16-17-13/h4-8H,2-3,9H2,1H3,(H,16,17)
InChIKeyUHBQAWFEMHLQNH-UHFFFAOYSA-N
XLogP3.73
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-bromo-1H-pyrazol-5-yl)methoxy]phenyl]butan-1-one?
The IUPAC name of 1-[4-[(4-bromo-1H-pyrazol-5-yl)methoxy]phenyl]butan-1-one (CID 68724421) is 1-[4-[(4-bromo-1H-pyrazol-5-yl)methoxy]phenyl]butan-1-one.
What is the SMILES notation for 1-[4-[(4-bromo-1H-pyrazol-5-yl)methoxy]phenyl]butan-1-one?
The canonical SMILES for 1-[4-[(4-bromo-1H-pyrazol-5-yl)methoxy]phenyl]butan-1-one is CCCC(=O)c1ccc(OCc2[nH]ncc2Br)cc1.
What is the InChIKey of 1-[4-[(4-bromo-1H-pyrazol-5-yl)methoxy]phenyl]butan-1-one?
The InChIKey is UHBQAWFEMHLQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-2-3-14(18)10-4-6-11(7-5-10)19-9-13-12(15)8-16-17-13/h4-8H,2-3,9H2,1H3,(H,16,17).
What are the key properties of 1-[4-[(4-bromo-1H-pyrazol-5-yl)methoxy]phenyl]butan-1-one?
1-[4-[(4-bromo-1H-pyrazol-5-yl)methoxy]phenyl]butan-1-one has a molecular weight of 323.19 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromo-1H-pyrazol-5-yl)methoxy]phenyl]butan-1-one is sourced from PubChem (CID 68724421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).