(3S,4S)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidine-3-carboxylic acid

C18H22FN3O2 — CID 70759979

IUPAC(3S,4S)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(Cc2cn[nH]c2-c2cccc(F)c2)C[C@H]1C(=O)O
InChIInChI=1S/C18H22FN3O2/c1-2-4-13-9-22(11-16(13)18(23)24)10-14-8-20-21-17(14)12-5-3-6-15(19)7-12/h3,5-8,13,16H,2,4,9-11H2,1H3,(H,20,21)(H,23,24)/t13-,16-/m1/s1
InChIKeyNRCHNAAFNSKIGY-CZUORRHYSA-N
MW331.39 g/mol
LogP3.15
Rot. Bonds6

About (3S,4S)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidine-3-carboxylic acid (PubChem CID 70759979) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is (3S,4S)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidine-3-carboxylic acid
PubChem CID70759979
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name(3S,4S)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(Cc2cn[nH]c2-c2cccc(F)c2)C[C@H]1C(=O)O
InChIInChI=1S/C18H22FN3O2/c1-2-4-13-9-22(11-16(13)18(23)24)10-14-8-20-21-17(14)12-5-3-6-15(19)7-12/h3,5-8,13,16H,2,4,9-11H2,1H3,(H,20,21)(H,23,24)/t13-,16-/m1/s1
InChIKeyNRCHNAAFNSKIGY-CZUORRHYSA-N
XLogP3.15
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,4S)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidine-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 (3S,4S)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidine-3-carboxylic acid (CID 70759979) is (3S,4S)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidine-3-carboxylic acid is CCC[C@@H]1CN(Cc2cn[nH]c2-c2cccc(F)c2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidine-3-carboxylic acid?
The InChIKey is NRCHNAAFNSKIGY-CZUORRHYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-2-4-13-9-22(11-16(13)18(23)24)10-14-8-20-21-17(14)12-5-3-6-15(19)7-12/h3,5-8,13,16H,2,4,9-11H2,1H3,(H,20,21)(H,23,24)/t13-,16-/m1/s1.
What are the key properties of (3S,4S)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidine-3-carboxylic acid has a molecular weight of 331.39 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70759979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).