methyl (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate

C18H20FN3O3 — CID 16668438

IUPACmethyl (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate
SMILESCCn1cc(C(=O)N2C[C@H](C(=O)OC)[C@@H](c3ccc(F)cc3)C2)cn1
InChIInChI=1S/C18H20FN3O3/c1-3-22-9-13(8-20-22)17(23)21-10-15(16(11-21)18(24)25-2)12-4-6-14(19)7-5-12/h4-9,15-16H,3,10-11H2,1-2H3/t15-,16+/m1/s1
InChIKeyFJOCFEKNPBZFBW-CVEARBPZSA-N
MW345.37 g/mol
LogP2.07
Rot. Bonds4

About methyl (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate

methyl (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate (PubChem CID 16668438) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is methyl (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate
PubChem CID16668438
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Namemethyl (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate
SMILESCCn1cc(C(=O)N2C[C@H](C(=O)OC)[C@@H](c3ccc(F)cc3)C2)cn1
InChIInChI=1S/C18H20FN3O3/c1-3-22-9-13(8-20-22)17(23)21-10-15(16(11-21)18(24)25-2)12-4-6-14(19)7-5-12/h4-9,15-16H,3,10-11H2,1-2H3/t15-,16+/m1/s1
InChIKeyFJOCFEKNPBZFBW-CVEARBPZSA-N
XLogP2.07
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(3-fluorobenzyl)-4-piperidinecarboxylate
CID 16190374
N-(2-(4-((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl)piperazin-1-yl)-2-cyclohexylethyl)-N,1-diisopropyl-1H-pyrazole-4-carboxamide
CID 49862377
ethyl 1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate
CID 16189201
ethyl 3-benzyl-1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinecarboxylate
CID 24791155
ethyl 1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-(2-fluorobenzyl)-3-piperidinecarboxylate
CID 45198201
3-[[3-(2,4-Difluorophenyl)-1-methylpyrazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
CID 75429360
methyl (3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylate
CID 16668439
(3S*,4R*)-1-{[1-(2-carboxyethyl)-1H-pyrazol-4-yl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70759668
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 methyl (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate (CID 16668438) is methyl (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate is CCn1cc(C(=O)N2C[C@H](C(=O)OC)[C@@H](c3ccc(F)cc3)C2)cn1.
What is the InChIKey of methyl (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate?
The InChIKey is FJOCFEKNPBZFBW-CVEARBPZSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-3-22-9-13(8-20-22)17(23)21-10-15(16(11-21)18(24)25-2)12-4-6-14(19)7-5-12/h4-9,15-16H,3,10-11H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of methyl (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate?
methyl (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate has a molecular weight of 345.37 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 16668438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).