methyl (2R)-2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxypropanoate

C17H14BrFN4O3 — CID 155368175

IUPACmethyl (2R)-2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxypropanoate
SMILESCOC(=O)[C@@H](C)Oc1nn(-c2ccccc2F)c(-c2cncnc2)c1Br
InChIInChI=1S/C17H14BrFN4O3/c1-10(17(24)25-2)26-16-14(18)15(11-7-20-9-21-8-11)23(22-16)13-6-4-3-5-12(13)19/h3-10H,1-2H3/t10-/m1/s1
InChIKeyLSJJAKMPZMLWOF-SNVBAGLBSA-N
MW421.23 g/mol
LogP3.17
Rot. Bonds5

About methyl (2R)-2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxypropanoate

methyl (2R)-2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxypropanoate (PubChem CID 155368175) has the molecular formula C17H14BrFN4O3 and a molecular weight of 421.23 g/mol. Its IUPAC name is methyl (2R)-2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxypropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxypropanoate
PubChem CID155368175
Molecular FormulaC17H14BrFN4O3
Molecular Weight421.23 g/mol
Exact Mass420.02
IUPAC Namemethyl (2R)-2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxypropanoate
SMILESCOC(=O)[C@@H](C)Oc1nn(-c2ccccc2F)c(-c2cncnc2)c1Br
InChIInChI=1S/C17H14BrFN4O3/c1-10(17(24)25-2)26-16-14(18)15(11-7-20-9-21-8-11)23(22-16)13-6-4-3-5-12(13)19/h3-10H,1-2H3/t10-/m1/s1
InChIKeyLSJJAKMPZMLWOF-SNVBAGLBSA-N
XLogP3.17
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.23
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxypropanoate?
The IUPAC name of methyl (2R)-2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxypropanoate (CID 155368175) is methyl (2R)-2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxypropanoate.
What is the SMILES notation for methyl (2R)-2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxypropanoate?
The canonical SMILES for methyl (2R)-2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxypropanoate is COC(=O)[C@@H](C)Oc1nn(-c2ccccc2F)c(-c2cncnc2)c1Br.
What is the InChIKey of methyl (2R)-2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxypropanoate?
The InChIKey is LSJJAKMPZMLWOF-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H14BrFN4O3/c1-10(17(24)25-2)26-16-14(18)15(11-7-20-9-21-8-11)23(22-16)13-6-4-3-5-12(13)19/h3-10H,1-2H3/t10-/m1/s1.
What are the key properties of methyl (2R)-2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxypropanoate?
methyl (2R)-2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxypropanoate has a molecular weight of 421.23 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxypropanoate is sourced from PubChem (CID 155368175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).