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

C23H20F3N3O2 — CID 129259202

IUPAC3-propan-2-yl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
SMILESCC(C)c1c(-c2cnn(Cc3ccc(OC(F)(F)F)cc3)c2)[nH]c2ccccc2c1=O
InChIInChI=1S/C23H20F3N3O2/c1-14(2)20-21(28-19-6-4-3-5-18(19)22(20)30)16-11-27-29(13-16)12-15-7-9-17(10-8-15)31-23(24,25)26/h3-11,13-14H,12H2,1-2H3,(H,28,30)
InChIKeyQPOJABZPAWVFFG-UHFFFAOYSA-N
MW427.43 g/mol
LogP5.46
Rot. Bonds5

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

3-propan-2-yl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one (PubChem CID 129259202) has the molecular formula C23H20F3N3O2 and a molecular weight of 427.43 g/mol. Its IUPAC name is 3-propan-2-yl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one.

Molecular Properties

Compound Name3-propan-2-yl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
PubChem CID129259202
Molecular FormulaC23H20F3N3O2
Molecular Weight427.43 g/mol
Exact Mass427.15
IUPAC Name3-propan-2-yl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
SMILESCC(C)c1c(-c2cnn(Cc3ccc(OC(F)(F)F)cc3)c2)[nH]c2ccccc2c1=O
InChIInChI=1S/C23H20F3N3O2/c1-14(2)20-21(28-19-6-4-3-5-18(19)22(20)30)16-11-27-29(13-16)12-15-7-9-17(10-8-15)31-23(24,25)26/h3-11,13-14H,12H2,1-2H3,(H,28,30)
InChIKeyQPOJABZPAWVFFG-UHFFFAOYSA-N
XLogP5.46
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.43
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one?
The IUPAC name of 3-propan-2-yl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one (CID 129259202) is 3-propan-2-yl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one.
What is the SMILES notation for 3-propan-2-yl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one?
The canonical SMILES for 3-propan-2-yl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one is CC(C)c1c(-c2cnn(Cc3ccc(OC(F)(F)F)cc3)c2)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-propan-2-yl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one?
The InChIKey is QPOJABZPAWVFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O2/c1-14(2)20-21(28-19-6-4-3-5-18(19)22(20)30)16-11-27-29(13-16)12-15-7-9-17(10-8-15)31-23(24,25)26/h3-11,13-14H,12H2,1-2H3,(H,28,30).
What are the key properties of 3-propan-2-yl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one?
3-propan-2-yl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one has a molecular weight of 427.43 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one is sourced from PubChem (CID 129259202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).