(4-bromo-2-fluorophenyl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate

C15H16BrFN2O2 — CID 55477009

IUPAC(4-bromo-2-fluorophenyl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESCc1nn(C)c(C)c1CC(=O)OCc1ccc(Br)cc1F
InChIInChI=1S/C15H16BrFN2O2/c1-9-13(10(2)19(3)18-9)7-15(20)21-8-11-4-5-12(16)6-14(11)17/h4-6H,7-8H2,1-3H3
InChIKeyUTKRJBRUDYDJAO-UHFFFAOYSA-N
MW355.21 g/mol
LogP3.22
Rot. Bonds4

About (4-bromo-2-fluorophenyl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate

(4-bromo-2-fluorophenyl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate (PubChem CID 55477009) has the molecular formula C15H16BrFN2O2 and a molecular weight of 355.21 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate
PubChem CID55477009
Molecular FormulaC15H16BrFN2O2
Molecular Weight355.21 g/mol
Exact Mass354.04
IUPAC Name(4-bromo-2-fluorophenyl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESCc1nn(C)c(C)c1CC(=O)OCc1ccc(Br)cc1F
InChIInChI=1S/C15H16BrFN2O2/c1-9-13(10(2)19(3)18-9)7-15(20)21-8-11-4-5-12(16)6-14(11)17/h4-6H,7-8H2,1-3H3
InChIKeyUTKRJBRUDYDJAO-UHFFFAOYSA-N
XLogP3.22
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The IUPAC name of (4-bromo-2-fluorophenyl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate (CID 55477009) is (4-bromo-2-fluorophenyl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate.
What is the SMILES notation for (4-bromo-2-fluorophenyl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The canonical SMILES for (4-bromo-2-fluorophenyl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate is Cc1nn(C)c(C)c1CC(=O)OCc1ccc(Br)cc1F.
What is the InChIKey of (4-bromo-2-fluorophenyl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The InChIKey is UTKRJBRUDYDJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O2/c1-9-13(10(2)19(3)18-9)7-15(20)21-8-11-4-5-12(16)6-14(11)17/h4-6H,7-8H2,1-3H3.
What are the key properties of (4-bromo-2-fluorophenyl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate?
(4-bromo-2-fluorophenyl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate has a molecular weight of 355.21 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate is sourced from PubChem (CID 55477009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).