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

C20H13ClF3N3O2 — CID 67616936

IUPAC3-chloro-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
SMILESO=c1c(Cl)c(-c2cnn(Cc3ccc(OC(F)(F)F)cc3)c2)[nH]c2ccccc12
InChIInChI=1S/C20H13ClF3N3O2/c21-17-18(26-16-4-2-1-3-15(16)19(17)28)13-9-25-27(11-13)10-12-5-7-14(8-6-12)29-20(22,23)24/h1-9,11H,10H2,(H,26,28)
InChIKeyMFJVEKHSXREKED-UHFFFAOYSA-N
MW419.79 g/mol
LogP4.99
Rot. Bonds4

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

3-chloro-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one (PubChem CID 67616936) has the molecular formula C20H13ClF3N3O2 and a molecular weight of 419.79 g/mol. Its IUPAC name is 3-chloro-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one.

Molecular Properties

Compound Name3-chloro-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
PubChem CID67616936
Molecular FormulaC20H13ClF3N3O2
Molecular Weight419.79 g/mol
Exact Mass419.06
IUPAC Name3-chloro-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
SMILESO=c1c(Cl)c(-c2cnn(Cc3ccc(OC(F)(F)F)cc3)c2)[nH]c2ccccc12
InChIInChI=1S/C20H13ClF3N3O2/c21-17-18(26-16-4-2-1-3-15(16)19(17)28)13-9-25-27(11-13)10-12-5-7-14(8-6-12)29-20(22,23)24/h1-9,11H,10H2,(H,26,28)
InChIKeyMFJVEKHSXREKED-UHFFFAOYSA-N
XLogP4.99
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.79
LogP ≤ 54.99
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
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
3-isopropyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
CID 129259202

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one?
The IUPAC name of 3-chloro-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one (CID 67616936) is 3-chloro-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one.
What is the SMILES notation for 3-chloro-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one?
The canonical SMILES for 3-chloro-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one is O=c1c(Cl)c(-c2cnn(Cc3ccc(OC(F)(F)F)cc3)c2)[nH]c2ccccc12.
What is the InChIKey of 3-chloro-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one?
The InChIKey is MFJVEKHSXREKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3O2/c21-17-18(26-16-4-2-1-3-15(16)19(17)28)13-9-25-27(11-13)10-12-5-7-14(8-6-12)29-20(22,23)24/h1-9,11H,10H2,(H,26,28).
What are the key properties of 3-chloro-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one?
3-chloro-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one has a molecular weight of 419.79 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one is sourced from PubChem (CID 67616936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).