(3R,4S)-4-(4-fluorophenyl)-1-(3-pyrazol-1-ylpropanoyl)pyrrolidine-3-carboxylic acid

C17H18FN3O3 — CID 16667859

IUPAC(3R,4S)-4-(4-fluorophenyl)-1-(3-pyrazol-1-ylpropanoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)CCn2cccn2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C17H18FN3O3/c18-13-4-2-12(3-5-13)14-10-20(11-15(14)17(23)24)16(22)6-9-21-8-1-7-19-21/h1-5,7-8,14-15H,6,9-11H2,(H,23,24)/t14-,15+/m1/s1
InChIKeyMNNRBZDPDNRBHG-CABCVRRESA-N
MW331.35 g/mol
LogP1.74
Rot. Bonds5

About (3R,4S)-4-(4-fluorophenyl)-1-(3-pyrazol-1-ylpropanoyl)pyrrolidine-3-carboxylic acid

(3R,4S)-4-(4-fluorophenyl)-1-(3-pyrazol-1-ylpropanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 16667859) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is (3R,4S)-4-(4-fluorophenyl)-1-(3-pyrazol-1-ylpropanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(4-fluorophenyl)-1-(3-pyrazol-1-ylpropanoyl)pyrrolidine-3-carboxylic acid
PubChem CID16667859
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name(3R,4S)-4-(4-fluorophenyl)-1-(3-pyrazol-1-ylpropanoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)CCn2cccn2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C17H18FN3O3/c18-13-4-2-12(3-5-13)14-10-20(11-15(14)17(23)24)16(22)6-9-21-8-1-7-19-21/h1-5,7-8,14-15H,6,9-11H2,(H,23,24)/t14-,15+/m1/s1
InChIKeyMNNRBZDPDNRBHG-CABCVRRESA-N
XLogP1.74
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-(4-Phenyl-pyrazol-1-yl)-nonanoic acid
CID 15725731
1-[3-(3-fluorophenyl)propanoyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
CID 56885235
(2R,3S)-2-methyl-3-(4-methylphenyl)-3-[[2-[4-(pyrazol-1-ylmethyl)phenyl]acetyl]amino]propanoic acid
CID 177376271
1-methyl-2-oxo-8-[3-(1H-pyrazol-1-ylmethyl)benzyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72893629
methyl (3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylate
CID 16668439
(3S*,4R*)-4-(2-methylphenyl)-1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 70725824
(3S*,4R*)-1-{[1-(2-carboxyethyl)-1H-pyrazol-4-yl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70759668
(3S,4R)-1-benzyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 91923596
methyl (3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate
CID 16667837
(3R,4S)-4-(4-fluorophenyl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 16667844
methyl (3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate
CID 16667845
methyl (3R,4S)-4-(4-fluorophenyl)-1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidine-3-carboxylate
CID 16667846

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-(3-pyrazol-1-ylpropanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-(3-pyrazol-1-ylpropanoyl)pyrrolidine-3-carboxylic acid (CID 16667859) is (3R,4S)-4-(4-fluorophenyl)-1-(3-pyrazol-1-ylpropanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(4-fluorophenyl)-1-(3-pyrazol-1-ylpropanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(4-fluorophenyl)-1-(3-pyrazol-1-ylpropanoyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)CCn2cccn2)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (3R,4S)-4-(4-fluorophenyl)-1-(3-pyrazol-1-ylpropanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MNNRBZDPDNRBHG-CABCVRRESA-N. The full InChI is InChI=1S/C17H18FN3O3/c18-13-4-2-12(3-5-13)14-10-20(11-15(14)17(23)24)16(22)6-9-21-8-1-7-19-21/h1-5,7-8,14-15H,6,9-11H2,(H,23,24)/t14-,15+/m1/s1.
What are the key properties of (3R,4S)-4-(4-fluorophenyl)-1-(3-pyrazol-1-ylpropanoyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(4-fluorophenyl)-1-(3-pyrazol-1-ylpropanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 331.35 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-fluorophenyl)-1-(3-pyrazol-1-ylpropanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 16667859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).