2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxyacetic acid

C15H10BrFN4O3 — CID 155368201

IUPAC2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxyacetic acid
SMILESO=C(O)COc1nn(-c2ccccc2F)c(-c2cncnc2)c1Br
InChIInChI=1S/C15H10BrFN4O3/c16-13-14(9-5-18-8-19-6-9)21(11-4-2-1-3-10(11)17)20-15(13)24-7-12(22)23/h1-6,8H,7H2,(H,22,23)
InChIKeyVMYGMIRHBRXMEH-UHFFFAOYSA-N
MW393.17 g/mol
LogP2.69
Rot. Bonds5

About 2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxyacetic acid

2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxyacetic acid (PubChem CID 155368201) has the molecular formula C15H10BrFN4O3 and a molecular weight of 393.17 g/mol. Its IUPAC name is 2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxyacetic acid
PubChem CID155368201
Molecular FormulaC15H10BrFN4O3
Molecular Weight393.17 g/mol
Exact Mass391.99
IUPAC Name2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxyacetic acid
SMILESO=C(O)COc1nn(-c2ccccc2F)c(-c2cncnc2)c1Br
InChIInChI=1S/C15H10BrFN4O3/c16-13-14(9-5-18-8-19-6-9)21(11-4-2-1-3-10(11)17)20-15(13)24-7-12(22)23/h1-6,8H,7H2,(H,22,23)
InChIKeyVMYGMIRHBRXMEH-UHFFFAOYSA-N
XLogP2.69
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.17
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxyacetic acid?
The IUPAC name of 2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxyacetic acid (CID 155368201) is 2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxyacetic acid?
The canonical SMILES for 2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxyacetic acid is O=C(O)COc1nn(-c2ccccc2F)c(-c2cncnc2)c1Br.
What is the InChIKey of 2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxyacetic acid?
The InChIKey is VMYGMIRHBRXMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrFN4O3/c16-13-14(9-5-18-8-19-6-9)21(11-4-2-1-3-10(11)17)20-15(13)24-7-12(22)23/h1-6,8H,7H2,(H,22,23).
What are the key properties of 2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxyacetic acid?
2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxyacetic acid has a molecular weight of 393.17 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxyacetic acid is sourced from PubChem (CID 155368201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).