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

C19H22FN3O3 — CID 16667850

IUPACmethyl (3R,4S)-4-(4-fluorophenyl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)CCn2nccc2C)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H22FN3O3/c1-13-7-9-21-23(13)10-8-18(24)22-11-16(17(12-22)19(25)26-2)14-3-5-15(20)6-4-14/h3-7,9,16-17H,8,10-12H2,1-2H3/t16-,17+/m1/s1
InChIKeyQWUNZLDYEFDPJP-SJORKVTESA-N
MW359.40 g/mol
LogP2.14
Rot. Bonds5

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

methyl (3R,4S)-4-(4-fluorophenyl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylate (PubChem CID 16667850) 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-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-(4-fluorophenyl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylate
PubChem CID16667850
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Namemethyl (3R,4S)-4-(4-fluorophenyl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)CCn2nccc2C)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H22FN3O3/c1-13-7-9-21-23(13)10-8-18(24)22-11-16(17(12-22)19(25)26-2)14-3-5-15(20)6-4-14/h3-7,9,16-17H,8,10-12H2,1-2H3/t16-,17+/m1/s1
InChIKeyQWUNZLDYEFDPJP-SJORKVTESA-N
XLogP2.14
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(2-methylbenzyl)-1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinecarboxylate
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ethyl 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(3-fluorobenzyl)piperidine-4-carboxylate
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ethyl 4-(3-fluorobenzyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-piperidinecarboxylate
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ethyl 4-(3-fluorobenzyl)-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-piperidinecarboxylate
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Methyl 1-[2-[3-(4-fluorophenyl)pyrazol-1-yl]acetyl]piperidine-4-carboxylate
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Methyl 1-[2-(3-phenylpyrazol-1-yl)acetyl]piperidine-4-carboxylate
CID 53605178
2-(4-Fluorophenyl)-1-[7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 118740951
2-(3-Fluorophenyl)-1-[7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 118744982
methyl (3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-(4-fluorophenyl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-4-(4-fluorophenyl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylate (CID 16667850) is methyl (3R,4S)-4-(4-fluorophenyl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-4-(4-fluorophenyl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-4-(4-fluorophenyl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylate is COC(=O)[C@H]1CN(C(=O)CCn2nccc2C)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (3R,4S)-4-(4-fluorophenyl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylate?
The InChIKey is QWUNZLDYEFDPJP-SJORKVTESA-N. The full InChI is InChI=1S/C19H22FN3O3/c1-13-7-9-21-23(13)10-8-18(24)22-11-16(17(12-22)19(25)26-2)14-3-5-15(20)6-4-14/h3-7,9,16-17H,8,10-12H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of methyl (3R,4S)-4-(4-fluorophenyl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylate?
methyl (3R,4S)-4-(4-fluorophenyl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylate has a molecular weight of 359.40 g/mol, XLogP of 2.14, 5 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-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 16667850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).