(3R,4S)-4-(4-fluorophenyl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid

C18H20FN3O3 — CID 16667844

IUPAC(3R,4S)-4-(4-fluorophenyl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccnn1CCC(=O)N1C[C@H](C(=O)O)[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C18H20FN3O3/c1-12-6-8-20-22(12)9-7-17(23)21-10-15(16(11-21)18(24)25)13-2-4-14(19)5-3-13/h2-6,8,15-16H,7,9-11H2,1H3,(H,24,25)/t15-,16+/m1/s1
InChIKeySJVZQEOLUFNNMX-CVEARBPZSA-N
MW345.37 g/mol
LogP2.05
Rot. Bonds5

About (3R,4S)-4-(4-fluorophenyl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid

(3R,4S)-4-(4-fluorophenyl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 16667844) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is (3R,4S)-4-(4-fluorophenyl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(4-fluorophenyl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID16667844
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name(3R,4S)-4-(4-fluorophenyl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccnn1CCC(=O)N1C[C@H](C(=O)O)[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C18H20FN3O3/c1-12-6-8-20-22(12)9-7-17(23)21-10-15(16(11-21)18(24)25)13-2-4-14(19)5-3-13/h2-6,8,15-16H,7,9-11H2,1H3,(H,24,25)/t15-,16+/m1/s1
InChIKeySJVZQEOLUFNNMX-CVEARBPZSA-N
XLogP2.05
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid (CID 16667844) is (3R,4S)-4-(4-fluorophenyl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(4-fluorophenyl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(4-fluorophenyl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid is Cc1ccnn1CCC(=O)N1C[C@H](C(=O)O)[C@@H](c2ccc(F)cc2)C1.
What is the InChIKey of (3R,4S)-4-(4-fluorophenyl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SJVZQEOLUFNNMX-CVEARBPZSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-12-6-8-20-22(12)9-7-17(23)21-10-15(16(11-21)18(24)25)13-2-4-14(19)5-3-13/h2-6,8,15-16H,7,9-11H2,1H3,(H,24,25)/t15-,16+/m1/s1.
What are the key properties of (3R,4S)-4-(4-fluorophenyl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(4-fluorophenyl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 345.37 g/mol, XLogP of 2.05, 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-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 16667844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).