3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-(trifluoromethyl)-1H-quinolin-4-one

C22H15F6N3O2 — CID 155515026

IUPAC3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-(trifluoromethyl)-1H-quinolin-4-one
SMILESCc1c(-c2cnn(Cc3ccc(OC(F)(F)F)cc3)c2)[nH]c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C22H15F6N3O2/c1-12-19(30-18-8-15(21(23,24)25)4-7-17(18)20(12)32)14-9-29-31(11-14)10-13-2-5-16(6-3-13)33-22(26,27)28/h2-9,11H,10H2,1H3,(H,30,32)
InChIKeyUMPSXUDRBQEYAM-UHFFFAOYSA-N
MW467.37 g/mol
LogP5.67
Rot. Bonds4

About 3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-(trifluoromethyl)-1H-quinolin-4-one

3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-(trifluoromethyl)-1H-quinolin-4-one (PubChem CID 155515026) has the molecular formula C22H15F6N3O2 and a molecular weight of 467.37 g/mol. Its IUPAC name is 3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-(trifluoromethyl)-1H-quinolin-4-one.

Molecular Properties

Compound Name3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-(trifluoromethyl)-1H-quinolin-4-one
PubChem CID155515026
Molecular FormulaC22H15F6N3O2
Molecular Weight467.37 g/mol
Exact Mass467.11
IUPAC Name3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-(trifluoromethyl)-1H-quinolin-4-one
SMILESCc1c(-c2cnn(Cc3ccc(OC(F)(F)F)cc3)c2)[nH]c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C22H15F6N3O2/c1-12-19(30-18-8-15(21(23,24)25)4-7-17(18)20(12)32)14-9-29-31(11-14)10-13-2-5-16(6-3-13)33-22(26,27)28/h2-9,11H,10H2,1H3,(H,30,32)
InChIKeyUMPSXUDRBQEYAM-UHFFFAOYSA-N
XLogP5.67
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.37
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-methoxy-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
CID 67617845
3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1H-quinolin-4-one
CID 67607762
3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
CID 67608489
3-ethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
CID 67615692
7-chloro-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
CID 67616186
7-methoxy-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
CID 67616473
2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
CID 67616695
3-chloro-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
CID 67616936
6-chloro-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
CID 67617161
ethyl 4-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinoline-3-carboxylate
CID 67617317
6-fluoro-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
CID 67617451
7-fluoro-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
CID 67652456

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-(trifluoromethyl)-1H-quinolin-4-one?
The IUPAC name of 3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-(trifluoromethyl)-1H-quinolin-4-one (CID 155515026) is 3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-(trifluoromethyl)-1H-quinolin-4-one.
What is the SMILES notation for 3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-(trifluoromethyl)-1H-quinolin-4-one?
The canonical SMILES for 3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-(trifluoromethyl)-1H-quinolin-4-one is Cc1c(-c2cnn(Cc3ccc(OC(F)(F)F)cc3)c2)[nH]c2cc(C(F)(F)F)ccc2c1=O.
What is the InChIKey of 3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-(trifluoromethyl)-1H-quinolin-4-one?
The InChIKey is UMPSXUDRBQEYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6N3O2/c1-12-19(30-18-8-15(21(23,24)25)4-7-17(18)20(12)32)14-9-29-31(11-14)10-13-2-5-16(6-3-13)33-22(26,27)28/h2-9,11H,10H2,1H3,(H,30,32).
What are the key properties of 3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-(trifluoromethyl)-1H-quinolin-4-one?
3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-(trifluoromethyl)-1H-quinolin-4-one has a molecular weight of 467.37 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-(trifluoromethyl)-1H-quinolin-4-one is sourced from PubChem (CID 155515026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).