(3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

C18H20FN3O3 — CID 16668705

IUPAC(3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCCn1ncc(C(=O)N2C[C@H](C(=O)O)[C@@H](c3ccc(F)cc3)C2)c1C
InChIInChI=1S/C18H20FN3O3/c1-3-22-11(2)14(8-20-22)17(23)21-9-15(16(10-21)18(24)25)12-4-6-13(19)7-5-12/h4-8,15-16H,3,9-10H2,1-2H3,(H,24,25)/t15-,16+/m1/s1
InChIKeyYIVPMZRVBJVBRT-CVEARBPZSA-N
MW345.37 g/mol
LogP2.29
Rot. Bonds4

About (3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

(3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 16668705) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is (3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID16668705
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name(3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCCn1ncc(C(=O)N2C[C@H](C(=O)O)[C@@H](c3ccc(F)cc3)C2)c1C
InChIInChI=1S/C18H20FN3O3/c1-3-22-11(2)14(8-20-22)17(23)21-9-15(16(10-21)18(24)25)12-4-6-13(19)7-5-12/h4-8,15-16H,3,9-10H2,1-2H3,(H,24,25)/t15-,16+/m1/s1
InChIKeyYIVPMZRVBJVBRT-CVEARBPZSA-N
XLogP2.29
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 16668705) is (3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is CCn1ncc(C(=O)N2C[C@H](C(=O)O)[C@@H](c3ccc(F)cc3)C2)c1C.
What is the InChIKey of (3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YIVPMZRVBJVBRT-CVEARBPZSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-3-22-11(2)14(8-20-22)17(23)21-9-15(16(10-21)18(24)25)12-4-6-13(19)7-5-12/h4-8,15-16H,3,9-10H2,1-2H3,(H,24,25)/t15-,16+/m1/s1.
What are the key properties of (3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 345.37 g/mol, XLogP of 2.29, 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-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 16668705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).