3-ethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one

C22H18F3N3O2 — CID 67615692

IUPAC3-ethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
SMILESCCc1c(-c2cnn(Cc3ccc(OC(F)(F)F)cc3)c2)[nH]c2ccccc2c1=O
InChIInChI=1S/C22H18F3N3O2/c1-2-17-20(27-19-6-4-3-5-18(19)21(17)29)15-11-26-28(13-15)12-14-7-9-16(10-8-14)30-22(23,24)25/h3-11,13H,2,12H2,1H3,(H,27,29)
InChIKeyLGYSFYPQDGCQQE-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.90
Rot. Bonds5

About 3-ethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one

3-ethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one (PubChem CID 67615692) has the molecular formula C22H18F3N3O2 and a molecular weight of 413.40 g/mol. Its IUPAC name is 3-ethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one.

Molecular Properties

Compound Name3-ethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
PubChem CID67615692
Molecular FormulaC22H18F3N3O2
Molecular Weight413.40 g/mol
Exact Mass413.14
IUPAC Name3-ethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
SMILESCCc1c(-c2cnn(Cc3ccc(OC(F)(F)F)cc3)c2)[nH]c2ccccc2c1=O
InChIInChI=1S/C22H18F3N3O2/c1-2-17-20(27-19-6-4-3-5-18(19)21(17)29)15-11-26-28(13-15)12-14-7-9-16(10-8-14)30-22(23,24)25/h3-11,13H,2,12H2,1H3,(H,27,29)
InChIKeyLGYSFYPQDGCQQE-UHFFFAOYSA-N
XLogP4.90
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-ethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one?
The IUPAC name of 3-ethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one (CID 67615692) is 3-ethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one.
What is the SMILES notation for 3-ethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one?
The canonical SMILES for 3-ethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one is CCc1c(-c2cnn(Cc3ccc(OC(F)(F)F)cc3)c2)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-ethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one?
The InChIKey is LGYSFYPQDGCQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2/c1-2-17-20(27-19-6-4-3-5-18(19)21(17)29)15-11-26-28(13-15)12-14-7-9-16(10-8-14)30-22(23,24)25/h3-11,13H,2,12H2,1H3,(H,27,29).
What are the key properties of 3-ethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one?
3-ethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one has a molecular weight of 413.40 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one is sourced from PubChem (CID 67615692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).