methyl (3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate

C18H20FN3O3 — CID 16668441

IUPACmethyl (3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)c2cnn(C)c2C)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H20FN3O3/c1-11-14(8-20-21(11)2)17(23)22-9-15(16(10-22)18(24)25-3)12-4-6-13(19)7-5-12/h4-8,15-16H,9-10H2,1-3H3/t15-,16+/m1/s1
InChIKeyYHHNOCJGGAYBNK-CVEARBPZSA-N
MW345.37 g/mol
LogP1.90
Rot. Bonds3

About methyl (3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate

methyl (3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate (PubChem CID 16668441) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is methyl (3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate
PubChem CID16668441
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Namemethyl (3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)c2cnn(C)c2C)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H20FN3O3/c1-11-14(8-20-21(11)2)17(23)22-9-15(16(10-22)18(24)25-3)12-4-6-13(19)7-5-12/h4-8,15-16H,9-10H2,1-3H3/t15-,16+/m1/s1
InChIKeyYHHNOCJGGAYBNK-CVEARBPZSA-N
XLogP1.90
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]-N,N-diethylcarboxamide
CID 2471334
US11104680, Example 15
CID 131984840
3-(2-fluorophenyl)-3-{[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]amino}propanoic acid
CID 72875177
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
Methyl 1-butyl-3-(4-fluorophenyl)-5-methylpyrazole-4-carboxylate
CID 89723835
N-[2-(3-fluorophenyl)cyclopropyl]-1-methyl-3-(oxolan-3-yl)pyrazole-4-carboxamide
CID 128995788
[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methyl-1-propan-2-ylpyrazol-4-yl)methanone
CID 129346283
(3S*,4R*)-4-(2-methylphenyl)-1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 70725824
2-Benzoyl-N-[(1-ethyl-5-methyl-1H-pyrazol-4-YL)methyl]-N-methyl-2-azaspiro[4.5]decane-4-carboxamide
CID 71836989
8-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 72902373
2-benzoyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-ethyl-2-azaspiro[4.5]decane-4-carboxamide
CID 86771597

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate (CID 16668441) is methyl (3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate is COC(=O)[C@H]1CN(C(=O)c2cnn(C)c2C)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate?
The InChIKey is YHHNOCJGGAYBNK-CVEARBPZSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-11-14(8-20-21(11)2)17(23)22-9-15(16(10-22)18(24)25-3)12-4-6-13(19)7-5-12/h4-8,15-16H,9-10H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of methyl (3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate?
methyl (3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate has a molecular weight of 345.37 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 16668441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).