methyl (3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylate

C19H22FN3O3 — CID 16668439

IUPACmethyl (3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)c2cnn(C(C)C)c2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H22FN3O3/c1-12(2)23-9-14(8-21-23)18(24)22-10-16(17(11-22)19(25)26-3)13-4-6-15(20)7-5-13/h4-9,12,16-17H,10-11H2,1-3H3/t16-,17+/m1/s1
InChIKeyHUPYGCTWBKFBOS-SJORKVTESA-N
MW359.40 g/mol
LogP2.63
Rot. Bonds4

About methyl (3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylate

methyl (3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylate (PubChem CID 16668439) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is methyl (3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylate
PubChem CID16668439
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Namemethyl (3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)c2cnn(C(C)C)c2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H22FN3O3/c1-12(2)23-9-14(8-21-23)18(24)22-10-16(17(11-22)19(25)26-3)13-4-6-15(20)7-5-13/h4-9,12,16-17H,10-11H2,1-3H3/t16-,17+/m1/s1
InChIKeyHUPYGCTWBKFBOS-SJORKVTESA-N
XLogP2.63
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
methyl (3R,4S)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate
CID 135873832
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
(1-Methylpyrazol-4-yl)-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 47062582
3-[[3-(2,4-Difluorophenyl)-1-methylpyrazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
CID 75429360
(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)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylate (CID 16668439) is methyl (3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylate is COC(=O)[C@H]1CN(C(=O)c2cnn(C(C)C)c2)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylate?
The InChIKey is HUPYGCTWBKFBOS-SJORKVTESA-N. The full InChI is InChI=1S/C19H22FN3O3/c1-12(2)23-9-14(8-21-23)18(24)22-10-16(17(11-22)19(25)26-3)13-4-6-15(20)7-5-13/h4-9,12,16-17H,10-11H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of methyl (3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylate?
methyl (3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylate has a molecular weight of 359.40 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 16668439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).