3-[2-fluoro-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propanoic acid

C18H16FN3O3 — CID 137487714

IUPAC3-[2-fluoro-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(COc2ccc(-c3ccn[nH]3)nc2)c1F
InChIInChI=1S/C18H16FN3O3/c19-18-12(4-7-17(23)24)2-1-3-13(18)11-25-14-5-6-15(20-10-14)16-8-9-21-22-16/h1-3,5-6,8-10H,4,7,11H2,(H,21,22)(H,23,24)
InChIKeyCZMOXSHKMUQVFQ-UHFFFAOYSA-N
MW341.34 g/mol
LogP3.21
Rot. Bonds7

About 3-[2-fluoro-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propanoic acid

3-[2-fluoro-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propanoic acid (PubChem CID 137487714) has the molecular formula C18H16FN3O3 and a molecular weight of 341.34 g/mol. Its IUPAC name is 3-[2-fluoro-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propanoic acid
PubChem CID137487714
Molecular FormulaC18H16FN3O3
Molecular Weight341.34 g/mol
Exact Mass341.12
IUPAC Name3-[2-fluoro-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(COc2ccc(-c3ccn[nH]3)nc2)c1F
InChIInChI=1S/C18H16FN3O3/c19-18-12(4-7-17(23)24)2-1-3-13(18)11-25-14-5-6-15(20-10-14)16-8-9-21-22-16/h1-3,5-6,8-10H,4,7,11H2,(H,21,22)(H,23,24)
InChIKeyCZMOXSHKMUQVFQ-UHFFFAOYSA-N
XLogP3.21
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propanoic acid (CID 137487714) is 3-[2-fluoro-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propanoic acid is O=C(O)CCc1cccc(COc2ccc(-c3ccn[nH]3)nc2)c1F.
What is the InChIKey of 3-[2-fluoro-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propanoic acid?
The InChIKey is CZMOXSHKMUQVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3/c19-18-12(4-7-17(23)24)2-1-3-13(18)11-25-14-5-6-15(20-10-14)16-8-9-21-22-16/h1-3,5-6,8-10H,4,7,11H2,(H,21,22)(H,23,24).
What are the key properties of 3-[2-fluoro-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propanoic acid?
3-[2-fluoro-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propanoic acid has a molecular weight of 341.34 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propanoic acid is sourced from PubChem (CID 137487714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).