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

C21H16F3N3O2 — CID 67607762

IUPAC3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1H-quinolin-4-one
SMILESCc1c(-c2ccn(Cc3ccc(OC(F)(F)F)cc3)n2)[nH]c2ccccc2c1=O
InChIInChI=1S/C21H16F3N3O2/c1-13-19(25-17-5-3-2-4-16(17)20(13)28)18-10-11-27(26-18)12-14-6-8-15(9-7-14)29-21(22,23)24/h2-11H,12H2,1H3,(H,25,28)
InChIKeyRJCLLFRDCXYASF-UHFFFAOYSA-N
MW399.37 g/mol
LogP4.65
Rot. Bonds4

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

3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1H-quinolin-4-one (PubChem CID 67607762) has the molecular formula C21H16F3N3O2 and a molecular weight of 399.37 g/mol. Its IUPAC name is 3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1H-quinolin-4-one.

Molecular Properties

Compound Name3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1H-quinolin-4-one
PubChem CID67607762
Molecular FormulaC21H16F3N3O2
Molecular Weight399.37 g/mol
Exact Mass399.12
IUPAC Name3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1H-quinolin-4-one
SMILESCc1c(-c2ccn(Cc3ccc(OC(F)(F)F)cc3)n2)[nH]c2ccccc2c1=O
InChIInChI=1S/C21H16F3N3O2/c1-13-19(25-17-5-3-2-4-16(17)20(13)28)18-10-11-27(26-18)12-14-6-8-15(9-7-14)29-21(22,23)24/h2-11H,12H2,1H3,(H,25,28)
InChIKeyRJCLLFRDCXYASF-UHFFFAOYSA-N
XLogP4.65
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1H-quinolin-4-one?
The IUPAC name of 3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1H-quinolin-4-one (CID 67607762) is 3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1H-quinolin-4-one.
What is the SMILES notation for 3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1H-quinolin-4-one?
The canonical SMILES for 3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1H-quinolin-4-one is Cc1c(-c2ccn(Cc3ccc(OC(F)(F)F)cc3)n2)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1H-quinolin-4-one?
The InChIKey is RJCLLFRDCXYASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2/c1-13-19(25-17-5-3-2-4-16(17)20(13)28)18-10-11-27(26-18)12-14-6-8-15(9-7-14)29-21(22,23)24/h2-11H,12H2,1H3,(H,25,28).
What are the key properties of 3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1H-quinolin-4-one?
3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1H-quinolin-4-one has a molecular weight of 399.37 g/mol, XLogP of 4.65, 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-3-yl]-1H-quinolin-4-one is sourced from PubChem (CID 67607762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).