1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid

C14H20FN3O3 — CID 119258482

IUPAC1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCn1nc(C(C)(C)C)cc1C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C14H20FN3O3/c1-13(2,3)10-7-9(17(4)16-10)11(19)18-6-5-14(15,8-18)12(20)21/h7H,5-6,8H2,1-4H3,(H,20,21)
InChIKeyRNRKFMDSGREUFE-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.36
Rot. Bonds2

About 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid

1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258482) has the molecular formula C14H20FN3O3 and a molecular weight of 297.33 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119258482
Molecular FormulaC14H20FN3O3
Molecular Weight297.33 g/mol
Exact Mass297.15
IUPAC Name1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCn1nc(C(C)(C)C)cc1C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C14H20FN3O3/c1-13(2,3)10-7-9(17(4)16-10)11(19)18-6-5-14(15,8-18)12(20)21/h7H,5-6,8H2,1-4H3,(H,20,21)
InChIKeyRNRKFMDSGREUFE-UHFFFAOYSA-N
XLogP1.36
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-fluoropyrrolidine-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 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 119258482) is 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid is Cn1nc(C(C)(C)C)cc1C(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is RNRKFMDSGREUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O3/c1-13(2,3)10-7-9(17(4)16-10)11(19)18-6-5-14(15,8-18)12(20)21/h7H,5-6,8H2,1-4H3,(H,20,21).
What are the key properties of 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 297.33 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).