1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C18H20F3N3O2 — CID 50747280

IUPAC1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)Cn2nc(C(F)(F)F)cc2C)cc1
InChIInChI=1S/C18H20F3N3O2/c1-12-10-16(18(19,20)21)22-24(12)11-17(25)23-9-3-4-15(23)13-5-7-14(26-2)8-6-13/h5-8,10,15H,3-4,9,11H2,1-2H3
InChIKeyFRONXCZUWMVSNX-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.58
Rot. Bonds4

About 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 50747280) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID50747280
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)Cn2nc(C(F)(F)F)cc2C)cc1
InChIInChI=1S/C18H20F3N3O2/c1-12-10-16(18(19,20)21)22-24(12)11-17(25)23-9-3-4-15(23)13-5-7-14(26-2)8-6-13/h5-8,10,15H,3-4,9,11H2,1-2H3
InChIKeyFRONXCZUWMVSNX-UHFFFAOYSA-N
XLogP3.58
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methoxybenzyl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 3662930
1-{2-[4-(2-Methoxyphenyl)-1-piperazinyl]-2-oxoethyl}-3-(trifluoromethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole
CID 1129747
1-[1-(4-methoxyphenyl)-2-nitroethyl]-3,5-dimethyl-1H-pyrazole
CID 3631325
N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]acetamide
CID 24817666
N-[(4-methoxyphenyl)methyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-1-yl]acetamide
CID 655021
1-cyclopropyl-5-(1,5-dimethyl-6-oxopyridin-3-yl)-3-methyl-4-[4-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 86293164
N-(4-methoxybenzyl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 742291
N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 24790113
3-(3,5-Dimethyl-1H-pyrazol-1-YL)-1-{3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-YL}propan-1-one
CID 91919965
3-(4-methoxyphenyl)-N-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propanamide
CID 831902
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 1101550
2-(4-Methoxyphenyl)-5-propan-2-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 44589373

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 50747280) is 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is COc1ccc(C2CCCN2C(=O)Cn2nc(C(F)(F)F)cc2C)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is FRONXCZUWMVSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-12-10-16(18(19,20)21)22-24(12)11-17(25)23-9-3-4-15(23)13-5-7-14(26-2)8-6-13/h5-8,10,15H,3-4,9,11H2,1-2H3.
What are the key properties of 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 367.37 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 50747280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).