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

C22H18F3N3O3 — CID 67617845

IUPAC7-methoxy-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
SMILESCOc1ccc2c(=O)c(C)c(-c3cnn(Cc4ccc(OC(F)(F)F)cc4)c3)[nH]c2c1
InChIInChI=1S/C22H18F3N3O3/c1-13-20(27-19-9-17(30-2)7-8-18(19)21(13)29)15-10-26-28(12-15)11-14-3-5-16(6-4-14)31-22(23,24)25/h3-10,12H,11H2,1-2H3,(H,27,29)
InChIKeyCJKMEXVEIKDLMA-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.66
Rot. Bonds5

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

7-methoxy-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one (PubChem CID 67617845) has the molecular formula C22H18F3N3O3 and a molecular weight of 429.40 g/mol. Its IUPAC name is 7-methoxy-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one.

Molecular Properties

Compound Name7-methoxy-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
PubChem CID67617845
Molecular FormulaC22H18F3N3O3
Molecular Weight429.40 g/mol
Exact Mass429.13
IUPAC Name7-methoxy-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
SMILESCOc1ccc2c(=O)c(C)c(-c3cnn(Cc4ccc(OC(F)(F)F)cc4)c3)[nH]c2c1
InChIInChI=1S/C22H18F3N3O3/c1-13-20(27-19-9-17(30-2)7-8-18(19)21(13)29)15-10-26-28(12-15)11-14-3-5-16(6-4-14)31-22(23,24)25/h3-10,12H,11H2,1-2H3,(H,27,29)
InChIKeyCJKMEXVEIKDLMA-UHFFFAOYSA-N
XLogP4.66
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-Methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]quinolin-4-ol
CID 67617600
N-(2-(4-ethoxybenzamido)ethyl)-1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 11857040
1-Cyclohexyl-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}-ethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 46884916
1-Benzyl-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}-ethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 46884917
1-(3-Ethoxyphenyl)-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}ethyl)-3-(trifluoromethyl)-1Hpyrazole-4-carboxamide
CID 46884949
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
3-chloro-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
CID 67616936

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one?
The IUPAC name of 7-methoxy-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one (CID 67617845) is 7-methoxy-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one.
What is the SMILES notation for 7-methoxy-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one?
The canonical SMILES for 7-methoxy-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one is COc1ccc2c(=O)c(C)c(-c3cnn(Cc4ccc(OC(F)(F)F)cc4)c3)[nH]c2c1.
What is the InChIKey of 7-methoxy-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one?
The InChIKey is CJKMEXVEIKDLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3/c1-13-20(27-19-9-17(30-2)7-8-18(19)21(13)29)15-10-26-28(12-15)11-14-3-5-16(6-4-14)31-22(23,24)25/h3-10,12H,11H2,1-2H3,(H,27,29).
What are the key properties of 7-methoxy-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one?
7-methoxy-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one has a molecular weight of 429.40 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one is sourced from PubChem (CID 67617845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).