2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone

C13H17ClF3N3O — CID 116572792

IUPAC2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
SMILESCCn1nc(C)c(Cl)c1CC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C13H17ClF3N3O/c1-3-20-9(11(14)8(2)19-20)6-10(21)12(13(15,16)17)4-5-18-7-12/h18H,3-7H2,1-2H3
InChIKeyLAUCPVNBHPASNL-UHFFFAOYSA-N
MW323.75 g/mol
LogP2.52
Rot. Bonds4

About 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone

2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone (PubChem CID 116572792) has the molecular formula C13H17ClF3N3O and a molecular weight of 323.75 g/mol. Its IUPAC name is 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
PubChem CID116572792
Molecular FormulaC13H17ClF3N3O
Molecular Weight323.75 g/mol
Exact Mass323.10
IUPAC Name2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
SMILESCCn1nc(C)c(Cl)c1CC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C13H17ClF3N3O/c1-3-20-9(11(14)8(2)19-20)6-10(21)12(13(15,16)17)4-5-18-7-12/h18H,3-7H2,1-2H3
InChIKeyLAUCPVNBHPASNL-UHFFFAOYSA-N
XLogP2.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(aminomethyl)cycloheptyl]-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116602069
(4-chloro-1-ethylpyrazol-5-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 114669350
2-(2,3-dichlorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
CID 107311355
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116604048
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methylpiperidin-3-yl)ethanone
CID 116569367
1-[1-(aminomethyl)cyclohexyl]-3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propan-2-one
CID 116614321
2-(1-butan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
CID 116572754
2-(2-bromophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
CID 116572808
1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclobutan-1-ol
CID 79081888
2-(2,4-difluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
CID 116572905
2-(4-chloro-3-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
CID 107890031
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146774

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone?
The IUPAC name of 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone (CID 116572792) is 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone?
The canonical SMILES for 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone is CCn1nc(C)c(Cl)c1CC(=O)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone?
The InChIKey is LAUCPVNBHPASNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N3O/c1-3-20-9(11(14)8(2)19-20)6-10(21)12(13(15,16)17)4-5-18-7-12/h18H,3-7H2,1-2H3.
What are the key properties of 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone?
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone has a molecular weight of 323.75 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone is sourced from PubChem (CID 116572792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).