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

C14H20FN3O3 — CID 119258907

IUPAC3-fluoro-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C14H20FN3O3/c1-9-11(10(2)17(3)16-9)4-5-12(19)18-7-6-14(15,8-18)13(20)21/h4-8H2,1-3H3,(H,20,21)
InChIKeyIHKPHDYFYRPWQO-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.99
Rot. Bonds4

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

3-fluoro-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119258907) has the molecular formula C14H20FN3O3 and a molecular weight of 297.33 g/mol. Its IUPAC name is 3-fluoro-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID119258907
Molecular FormulaC14H20FN3O3
Molecular Weight297.33 g/mol
Exact Mass297.15
IUPAC Name3-fluoro-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C14H20FN3O3/c1-9-11(10(2)17(3)16-9)4-5-12(19)18-7-6-14(15,8-18)13(20)21/h4-8H2,1-3H3,(H,20,21)
InChIKeyIHKPHDYFYRPWQO-UHFFFAOYSA-N
XLogP0.99
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid (CID 119258907) is 3-fluoro-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid is Cc1nn(C)c(C)c1CCC(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 3-fluoro-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is IHKPHDYFYRPWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O3/c1-9-11(10(2)17(3)16-9)4-5-12(19)18-7-6-14(15,8-18)13(20)21/h4-8H2,1-3H3,(H,20,21).
What are the key properties of 3-fluoro-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 297.33 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).