3-fluoro-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid

C12H16FN3O3 — CID 119258160

IUPAC3-fluoro-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)n1ccc(C(=O)N2CCC(F)(C(=O)O)C2)n1
InChIInChI=1S/C12H16FN3O3/c1-8(2)16-5-3-9(14-16)10(17)15-6-4-12(13,7-15)11(18)19/h3,5,8H,4,6-7H2,1-2H3,(H,18,19)
InChIKeyYMBQGZDJAJATFD-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.10
Rot. Bonds3

About 3-fluoro-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid

3-fluoro-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 119258160) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is 3-fluoro-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID119258160
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name3-fluoro-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)n1ccc(C(=O)N2CCC(F)(C(=O)O)C2)n1
InChIInChI=1S/C12H16FN3O3/c1-8(2)16-5-3-9(14-16)10(17)15-6-4-12(13,7-15)11(18)19/h3,5,8H,4,6-7H2,1-2H3,(H,18,19)
InChIKeyYMBQGZDJAJATFD-UHFFFAOYSA-N
XLogP1.10
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid (CID 119258160) is 3-fluoro-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid is CC(C)n1ccc(C(=O)N2CCC(F)(C(=O)O)C2)n1.
What is the InChIKey of 3-fluoro-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YMBQGZDJAJATFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3/c1-8(2)16-5-3-9(14-16)10(17)15-6-4-12(13,7-15)11(18)19/h3,5,8H,4,6-7H2,1-2H3,(H,18,19).
What are the key properties of 3-fluoro-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid?
3-fluoro-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 269.28 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).