3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxypropanoic acid

C13H11F3N2O3 — CID 117229948

IUPAC3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxypropanoic acid
SMILESO=C(O)CCOc1cnn(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C13H11F3N2O3/c14-13(15,16)9-1-3-10(4-2-9)18-8-11(7-17-18)21-6-5-12(19)20/h1-4,7-8H,5-6H2,(H,19,20)
InChIKeySJFARDBIPHRWAI-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.74
Rot. Bonds5

About 3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxypropanoic acid

3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxypropanoic acid (PubChem CID 117229948) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxypropanoic acid
PubChem CID117229948
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Name3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxypropanoic acid
SMILESO=C(O)CCOc1cnn(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C13H11F3N2O3/c14-13(15,16)9-1-3-10(4-2-9)18-8-11(7-17-18)21-6-5-12(19)20/h1-4,7-8H,5-6H2,(H,19,20)
InChIKeySJFARDBIPHRWAI-UHFFFAOYSA-N
XLogP2.74
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxypropanoic acid (CID 117229948) is 3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxypropanoic acid is O=C(O)CCOc1cnn(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxypropanoic acid?
The InChIKey is SJFARDBIPHRWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c14-13(15,16)9-1-3-10(4-2-9)18-8-11(7-17-18)21-6-5-12(19)20/h1-4,7-8H,5-6H2,(H,19,20).
What are the key properties of 3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxypropanoic acid?
3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxypropanoic acid has a molecular weight of 300.24 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxypropanoic acid is sourced from PubChem (CID 117229948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).