3-fluoro-1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid

C12H16FN3O3 — CID 119258628

IUPAC3-fluoro-1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1nn(C)c(C)c1C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C12H16FN3O3/c1-7-9(8(2)15(3)14-7)10(17)16-5-4-12(13,6-16)11(18)19/h4-6H2,1-3H3,(H,18,19)
InChIKeyQBMRAPOLGNVLQE-UHFFFAOYSA-N
MW269.28 g/mol
LogP0.68
Rot. Bonds2

About 3-fluoro-1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid

3-fluoro-1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 119258628) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is 3-fluoro-1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID119258628
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name3-fluoro-1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1nn(C)c(C)c1C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C12H16FN3O3/c1-7-9(8(2)15(3)14-7)10(17)16-5-4-12(13,6-16)11(18)19/h4-6H2,1-3H3,(H,18,19)
InChIKeyQBMRAPOLGNVLQE-UHFFFAOYSA-N
XLogP0.68
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 119258628) is 3-fluoro-1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid is Cc1nn(C)c(C)c1C(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 3-fluoro-1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QBMRAPOLGNVLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3/c1-7-9(8(2)15(3)14-7)10(17)16-5-4-12(13,6-16)11(18)19/h4-6H2,1-3H3,(H,18,19).
What are the key properties of 3-fluoro-1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
3-fluoro-1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 269.28 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).