2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one

C13H18F3N3O — CID 45154034

IUPAC2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1cc(C(F)(F)F)nn1CC(C)C(=O)N1CCCC1
InChIInChI=1S/C13H18F3N3O/c1-9(12(20)18-5-3-4-6-18)8-19-10(2)7-11(17-19)13(14,15)16/h7,9H,3-6,8H2,1-2H3
InChIKeyAOPREJODHMKGPE-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.47
Rot. Bonds3

About 2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one

2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 45154034) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID45154034
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1cc(C(F)(F)F)nn1CC(C)C(=O)N1CCCC1
InChIInChI=1S/C13H18F3N3O/c1-9(12(20)18-5-3-4-6-18)8-19-10(2)7-11(17-19)13(14,15)16/h7,9H,3-6,8H2,1-2H3
InChIKeyAOPREJODHMKGPE-UHFFFAOYSA-N
XLogP2.47
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 35527896
(2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
CID 7017099
(2S)-1-(azepan-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 51390470
(2S)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 40641965
(2S)-2-methyl-N-(4-methylcyclohexyl)-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 51391361
N'-hydroxy-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanimidamide
CID 19614626
N-(2-adamantyl)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 4868032
N-(2-hydroxyphenyl)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19566347
N-(3,4-dichlorophenyl)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19566376
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19540414
1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-one
CID 19540407
2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1-phenylpropyl)propanamide
CID 19566440

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 45154034) is 2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one is Cc1cc(C(F)(F)F)nn1CC(C)C(=O)N1CCCC1.
What is the InChIKey of 2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is AOPREJODHMKGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-9(12(20)18-5-3-4-6-18)8-19-10(2)7-11(17-19)13(14,15)16/h7,9H,3-6,8H2,1-2H3.
What are the key properties of 2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 289.30 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 45154034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).