dimethyl 1-[2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate

C21H26FN3O4 — CID 166620199

IUPACdimethyl 1-[2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)n(CCN2CCC(Cc3ccc(C)c(F)c3)C2)n1
InChIInChI=1S/C21H26FN3O4/c1-14-4-5-15(11-17(14)22)10-16-6-7-24(13-16)8-9-25-19(21(27)29-3)12-18(23-25)20(26)28-2/h4-5,11-12,16H,6-10,13H2,1-3H3
InChIKeyLOQFIVZOSHDXDZ-UHFFFAOYSA-N
MW403.45 g/mol
LogP2.47
Rot. Bonds7

About dimethyl 1-[2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate

dimethyl 1-[2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate (PubChem CID 166620199) has the molecular formula C21H26FN3O4 and a molecular weight of 403.45 g/mol. Its IUPAC name is dimethyl 1-[2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate
PubChem CID166620199
Molecular FormulaC21H26FN3O4
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Namedimethyl 1-[2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)n(CCN2CCC(Cc3ccc(C)c(F)c3)C2)n1
InChIInChI=1S/C21H26FN3O4/c1-14-4-5-15(11-17(14)22)10-16-6-7-24(13-16)8-9-25-19(21(27)29-3)12-18(23-25)20(26)28-2/h4-5,11-12,16H,6-10,13H2,1-3H3
InChIKeyLOQFIVZOSHDXDZ-UHFFFAOYSA-N
XLogP2.47
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methyl]-1-(2-methoxyethyl)imidazole
CID 166615769
2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylethanone;dihydrochloride
CID 171325983
4-[[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;formic acid
CID 171710230
(2,6-dimethoxyphenyl)-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166618521
(1-ethylpyrazol-3-yl)-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166619910
(2-ethylpyrazol-3-yl)-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166616429
(2,6-dimethyl-4-pyridinyl)-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166623325
[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 171712163
2-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]acetic acid
CID 79606523
[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)-3-pyridinyl]methanone
CID 166618895
1-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-N-methylmethanamine
CID 63649779
N-[5-[[(3S)-3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 139491268

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-[2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate (CID 166620199) is dimethyl 1-[2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate is COC(=O)c1cc(C(=O)OC)n(CCN2CCC(Cc3ccc(C)c(F)c3)C2)n1.
What is the InChIKey of dimethyl 1-[2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate?
The InChIKey is LOQFIVZOSHDXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O4/c1-14-4-5-15(11-17(14)22)10-16-6-7-24(13-16)8-9-25-19(21(27)29-3)12-18(23-25)20(26)28-2/h4-5,11-12,16H,6-10,13H2,1-3H3.
What are the key properties of dimethyl 1-[2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate?
dimethyl 1-[2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate has a molecular weight of 403.45 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 166620199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).