(3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid

C17H18FN3O3 — CID 95807306

IUPAC(3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCCn1cc(C(=O)N2C[C@H](C(=O)O)[C@@H](c3ccccc3F)C2)cn1
InChIInChI=1S/C17H18FN3O3/c1-2-21-8-11(7-19-21)16(22)20-9-13(14(10-20)17(23)24)12-5-3-4-6-15(12)18/h3-8,13-14H,2,9-10H2,1H3,(H,23,24)/t13-,14+/m1/s1
InChIKeyXUYHDRBQBKARAD-KGLIPLIRSA-N
MW331.35 g/mol
LogP1.98
Rot. Bonds4

About (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid

(3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 95807306) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID95807306
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name(3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCCn1cc(C(=O)N2C[C@H](C(=O)O)[C@@H](c3ccccc3F)C2)cn1
InChIInChI=1S/C17H18FN3O3/c1-2-21-8-11(7-19-21)16(22)20-9-13(14(10-20)17(23)24)12-5-3-4-6-15(12)18/h3-8,13-14H,2,9-10H2,1H3,(H,23,24)/t13-,14+/m1/s1
InChIKeyXUYHDRBQBKARAD-KGLIPLIRSA-N
XLogP1.98
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-fluorophenyl)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 (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 95807306) is (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid is CCn1cc(C(=O)N2C[C@H](C(=O)O)[C@@H](c3ccccc3F)C2)cn1.
What is the InChIKey of (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XUYHDRBQBKARAD-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-2-21-8-11(7-19-21)16(22)20-9-13(14(10-20)17(23)24)12-5-3-4-6-15(12)18/h3-8,13-14H,2,9-10H2,1H3,(H,23,24)/t13-,14+/m1/s1.
What are the key properties of (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 331.35 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95807306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).