2-fluoro-2-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]acetic acid

C12H13F4N3O3 — CID 146143204

IUPAC2-fluoro-2-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)C(F)C1CCN(C(=O)Cn2ccc(C(F)(F)F)n2)C1
InChIInChI=1S/C12H13F4N3O3/c13-10(11(21)22)7-1-3-18(5-7)9(20)6-19-4-2-8(17-19)12(14,15)16/h2,4,7,10H,1,3,5-6H2,(H,21,22)
InChIKeyUPJJQRWKXJYOJR-UHFFFAOYSA-N
MW323.25 g/mol
LogP1.17
Rot. Bonds4

About 2-fluoro-2-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]acetic acid

2-fluoro-2-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]acetic acid (PubChem CID 146143204) has the molecular formula C12H13F4N3O3 and a molecular weight of 323.25 g/mol. Its IUPAC name is 2-fluoro-2-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-fluoro-2-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]acetic acid
PubChem CID146143204
Molecular FormulaC12H13F4N3O3
Molecular Weight323.25 g/mol
Exact Mass323.09
IUPAC Name2-fluoro-2-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)C(F)C1CCN(C(=O)Cn2ccc(C(F)(F)F)n2)C1
InChIInChI=1S/C12H13F4N3O3/c13-10(11(21)22)7-1-3-18(5-7)9(20)6-19-4-2-8(17-19)12(14,15)16/h2,4,7,10H,1,3,5-6H2,(H,21,22)
InChIKeyUPJJQRWKXJYOJR-UHFFFAOYSA-N
XLogP1.17
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.25
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-fluoro-2-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]acetic acid (CID 146143204) is 2-fluoro-2-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-fluoro-2-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-fluoro-2-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]acetic acid is O=C(O)C(F)C1CCN(C(=O)Cn2ccc(C(F)(F)F)n2)C1.
What is the InChIKey of 2-fluoro-2-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is UPJJQRWKXJYOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4N3O3/c13-10(11(21)22)7-1-3-18(5-7)9(20)6-19-4-2-8(17-19)12(14,15)16/h2,4,7,10H,1,3,5-6H2,(H,21,22).
What are the key properties of 2-fluoro-2-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]acetic acid?
2-fluoro-2-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 323.25 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 146143204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).