(2S,3S)-2-[2-(4-fluorophenyl)pyrazol-3-yl]oxolane-3-carboxylic acid

C14H13FN2O3 — CID 91662779

IUPAC(2S,3S)-2-[2-(4-fluorophenyl)pyrazol-3-yl]oxolane-3-carboxylic acid
SMILESO=C(O)[C@H]1CCO[C@@H]1c1ccnn1-c1ccc(F)cc1
InChIInChI=1S/C14H13FN2O3/c15-9-1-3-10(4-2-9)17-12(5-7-16-17)13-11(14(18)19)6-8-20-13/h1-5,7,11,13H,6,8H2,(H,18,19)/t11-,13-/m0/s1
InChIKeyPTBSLZXOEYOSSN-AAEUAGOBSA-N
MW276.27 g/mol
LogP2.17
Rot. Bonds3

About (2S,3S)-2-[2-(4-fluorophenyl)pyrazol-3-yl]oxolane-3-carboxylic acid

(2S,3S)-2-[2-(4-fluorophenyl)pyrazol-3-yl]oxolane-3-carboxylic acid (PubChem CID 91662779) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is (2S,3S)-2-[2-(4-fluorophenyl)pyrazol-3-yl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-[2-(4-fluorophenyl)pyrazol-3-yl]oxolane-3-carboxylic acid
PubChem CID91662779
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Name(2S,3S)-2-[2-(4-fluorophenyl)pyrazol-3-yl]oxolane-3-carboxylic acid
SMILESO=C(O)[C@H]1CCO[C@@H]1c1ccnn1-c1ccc(F)cc1
InChIInChI=1S/C14H13FN2O3/c15-9-1-3-10(4-2-9)17-12(5-7-16-17)13-11(14(18)19)6-8-20-13/h1-5,7,11,13H,6,8H2,(H,18,19)/t11-,13-/m0/s1
InChIKeyPTBSLZXOEYOSSN-AAEUAGOBSA-N
XLogP2.17
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[2-(4-fluorophenyl)pyrazol-3-yl]oxolane-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-[2-(4-fluorophenyl)pyrazol-3-yl]oxolane-3-carboxylic acid (CID 91662779) is (2S,3S)-2-[2-(4-fluorophenyl)pyrazol-3-yl]oxolane-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-[2-(4-fluorophenyl)pyrazol-3-yl]oxolane-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-[2-(4-fluorophenyl)pyrazol-3-yl]oxolane-3-carboxylic acid is O=C(O)[C@H]1CCO[C@@H]1c1ccnn1-c1ccc(F)cc1.
What is the InChIKey of (2S,3S)-2-[2-(4-fluorophenyl)pyrazol-3-yl]oxolane-3-carboxylic acid?
The InChIKey is PTBSLZXOEYOSSN-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H13FN2O3/c15-9-1-3-10(4-2-9)17-12(5-7-16-17)13-11(14(18)19)6-8-20-13/h1-5,7,11,13H,6,8H2,(H,18,19)/t11-,13-/m0/s1.
What are the key properties of (2S,3S)-2-[2-(4-fluorophenyl)pyrazol-3-yl]oxolane-3-carboxylic acid?
(2S,3S)-2-[2-(4-fluorophenyl)pyrazol-3-yl]oxolane-3-carboxylic acid has a molecular weight of 276.27 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[2-(4-fluorophenyl)pyrazol-3-yl]oxolane-3-carboxylic acid is sourced from PubChem (CID 91662779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).