3-fluoro-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid

C13H18FN3O3 — CID 119258467

IUPAC3-fluoro-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCc1nn(C)c(C)c1CC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C13H18FN3O3/c1-8-10(9(2)16(3)15-8)6-11(18)17-5-4-13(14,7-17)12(19)20/h4-7H2,1-3H3,(H,19,20)
InChIKeyVNRLTQXLEVHWJW-UHFFFAOYSA-N
MW283.30 g/mol
LogP0.60
Rot. Bonds3

About 3-fluoro-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid

3-fluoro-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 119258467) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 3-fluoro-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID119258467
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name3-fluoro-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCc1nn(C)c(C)c1CC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C13H18FN3O3/c1-8-10(9(2)16(3)15-8)6-11(18)17-5-4-13(14,7-17)12(19)20/h4-7H2,1-3H3,(H,19,20)
InChIKeyVNRLTQXLEVHWJW-UHFFFAOYSA-N
XLogP0.60
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid (CID 119258467) is 3-fluoro-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid is Cc1nn(C)c(C)c1CC(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 3-fluoro-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VNRLTQXLEVHWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-8-10(9(2)16(3)15-8)6-11(18)17-5-4-13(14,7-17)12(19)20/h4-7H2,1-3H3,(H,19,20).
What are the key properties of 3-fluoro-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 283.30 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).