1-[[4-[5-(methoxymethyl)-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one

C18H20F3N3O2 — CID 135303981

IUPAC1-[[4-[5-(methoxymethyl)-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one
SMILESCOCc1c(C)c(C(F)(F)F)nn1-c1ccc(CN2CCCC2=O)cc1
InChIInChI=1S/C18H20F3N3O2/c1-12-15(11-26-2)24(22-17(12)18(19,20)21)14-7-5-13(6-8-14)10-23-9-3-4-16(23)25/h5-8H,3-4,9-11H2,1-2H3
InChIKeySASMEEBTJZJPPP-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.47
Rot. Bonds5

About 1-[[4-[5-(methoxymethyl)-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one

1-[[4-[5-(methoxymethyl)-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one (PubChem CID 135303981) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is 1-[[4-[5-(methoxymethyl)-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[4-[5-(methoxymethyl)-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one
PubChem CID135303981
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name1-[[4-[5-(methoxymethyl)-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one
SMILESCOCc1c(C)c(C(F)(F)F)nn1-c1ccc(CN2CCCC2=O)cc1
InChIInChI=1S/C18H20F3N3O2/c1-12-15(11-26-2)24(22-17(12)18(19,20)21)14-7-5-13(6-8-14)10-23-9-3-4-16(23)25/h5-8H,3-4,9-11H2,1-2H3
InChIKeySASMEEBTJZJPPP-UHFFFAOYSA-N
XLogP3.47
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(methoxymethyl)-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[4-[5-(methoxymethyl)-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one (CID 135303981) is 1-[[4-[5-(methoxymethyl)-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[4-[5-(methoxymethyl)-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[4-[5-(methoxymethyl)-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one is COCc1c(C)c(C(F)(F)F)nn1-c1ccc(CN2CCCC2=O)cc1.
What is the InChIKey of 1-[[4-[5-(methoxymethyl)-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one?
The InChIKey is SASMEEBTJZJPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-12-15(11-26-2)24(22-17(12)18(19,20)21)14-7-5-13(6-8-14)10-23-9-3-4-16(23)25/h5-8H,3-4,9-11H2,1-2H3.
What are the key properties of 1-[[4-[5-(methoxymethyl)-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one?
1-[[4-[5-(methoxymethyl)-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one has a molecular weight of 367.37 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(methoxymethyl)-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 135303981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).