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

C20H14F3N3O2 — CID 67616695

IUPAC2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
SMILESO=c1cc(-c2cnn(Cc3ccc(OC(F)(F)F)cc3)c2)[nH]c2ccccc12
InChIInChI=1S/C20H14F3N3O2/c21-20(22,23)28-15-7-5-13(6-8-15)11-26-12-14(10-24-26)18-9-19(27)16-3-1-2-4-17(16)25-18/h1-10,12H,11H2,(H,25,27)
InChIKeyFWOPLJJBIVIYAH-UHFFFAOYSA-N
MW385.35 g/mol
LogP4.34
Rot. Bonds4

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

2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one (PubChem CID 67616695) has the molecular formula C20H14F3N3O2 and a molecular weight of 385.35 g/mol. Its IUPAC name is 2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
PubChem CID67616695
Molecular FormulaC20H14F3N3O2
Molecular Weight385.35 g/mol
Exact Mass385.10
IUPAC Name2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
SMILESO=c1cc(-c2cnn(Cc3ccc(OC(F)(F)F)cc3)c2)[nH]c2ccccc12
InChIInChI=1S/C20H14F3N3O2/c21-20(22,23)28-15-7-5-13(6-8-15)11-26-12-14(10-24-26)18-9-19(27)16-3-1-2-4-17(16)25-18/h1-10,12H,11H2,(H,25,27)
InChIKeyFWOPLJJBIVIYAH-UHFFFAOYSA-N
XLogP4.34
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one?
The IUPAC name of 2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one (CID 67616695) is 2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one.
What is the SMILES notation for 2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one?
The canonical SMILES for 2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one is O=c1cc(-c2cnn(Cc3ccc(OC(F)(F)F)cc3)c2)[nH]c2ccccc12.
What is the InChIKey of 2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one?
The InChIKey is FWOPLJJBIVIYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O2/c21-20(22,23)28-15-7-5-13(6-8-15)11-26-12-14(10-24-26)18-9-19(27)16-3-1-2-4-17(16)25-18/h1-10,12H,11H2,(H,25,27).
What are the key properties of 2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one?
2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one has a molecular weight of 385.35 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one is sourced from PubChem (CID 67616695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).