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

C21H15F4N3O2 — CID 67652456

IUPAC7-fluoro-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
SMILESCc1c(-c2cnn(Cc3ccc(OC(F)(F)F)cc3)c2)[nH]c2cc(F)ccc2c1=O
InChIInChI=1S/C21H15F4N3O2/c1-12-19(27-18-8-15(22)4-7-17(18)20(12)29)14-9-26-28(11-14)10-13-2-5-16(6-3-13)30-21(23,24)25/h2-9,11H,10H2,1H3,(H,27,29)
InChIKeyIIQLKTFZGWYOKC-UHFFFAOYSA-N
MW417.36 g/mol
LogP4.79
Rot. Bonds4

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

7-fluoro-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one (PubChem CID 67652456) has the molecular formula C21H15F4N3O2 and a molecular weight of 417.36 g/mol. Its IUPAC name is 7-fluoro-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one.

Molecular Properties

Compound Name7-fluoro-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
PubChem CID67652456
Molecular FormulaC21H15F4N3O2
Molecular Weight417.36 g/mol
Exact Mass417.11
IUPAC Name7-fluoro-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
SMILESCc1c(-c2cnn(Cc3ccc(OC(F)(F)F)cc3)c2)[nH]c2cc(F)ccc2c1=O
InChIInChI=1S/C21H15F4N3O2/c1-12-19(27-18-8-15(22)4-7-17(18)20(12)29)14-9-26-28(11-14)10-13-2-5-16(6-3-13)30-21(23,24)25/h2-9,11H,10H2,1H3,(H,27,29)
InChIKeyIIQLKTFZGWYOKC-UHFFFAOYSA-N
XLogP4.79
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one?
The IUPAC name of 7-fluoro-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one (CID 67652456) is 7-fluoro-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one.
What is the SMILES notation for 7-fluoro-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one?
The canonical SMILES for 7-fluoro-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one is Cc1c(-c2cnn(Cc3ccc(OC(F)(F)F)cc3)c2)[nH]c2cc(F)ccc2c1=O.
What is the InChIKey of 7-fluoro-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one?
The InChIKey is IIQLKTFZGWYOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N3O2/c1-12-19(27-18-8-15(22)4-7-17(18)20(12)29)14-9-26-28(11-14)10-13-2-5-16(6-3-13)30-21(23,24)25/h2-9,11H,10H2,1H3,(H,27,29).
What are the key properties of 7-fluoro-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one?
7-fluoro-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one has a molecular weight of 417.36 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one is sourced from PubChem (CID 67652456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).