(5-methyl-1-phenylpyrazol-3-yl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone

C21H18F3N3O2 — CID 55760844

IUPAC(5-methyl-1-phenylpyrazol-3-yl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCc3cc(OC(F)(F)F)ccc32)nn1-c1ccccc1
InChIInChI=1S/C21H18F3N3O2/c1-14-12-18(25-27(14)16-7-3-2-4-8-16)20(28)26-11-5-6-15-13-17(9-10-19(15)26)29-21(22,23)24/h2-4,7-10,12-13H,5-6,11H2,1H3
InChIKeyLOCXDEYJIVUXRV-UHFFFAOYSA-N
MW401.39 g/mol
LogP4.67
Rot. Bonds3

About (5-methyl-1-phenylpyrazol-3-yl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone

(5-methyl-1-phenylpyrazol-3-yl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone (PubChem CID 55760844) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is (5-methyl-1-phenylpyrazol-3-yl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone.

Molecular Properties

Compound Name(5-methyl-1-phenylpyrazol-3-yl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone
PubChem CID55760844
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name(5-methyl-1-phenylpyrazol-3-yl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCc3cc(OC(F)(F)F)ccc32)nn1-c1ccccc1
InChIInChI=1S/C21H18F3N3O2/c1-14-12-18(25-27(14)16-7-3-2-4-8-16)20(28)26-11-5-6-15-13-17(9-10-19(15)26)29-21(22,23)24/h2-4,7-10,12-13H,5-6,11H2,1H3
InChIKeyLOCXDEYJIVUXRV-UHFFFAOYSA-N
XLogP4.67
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 51129035
2,2-dimethyl-3-oxo-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]propanenitrile
CID 60530285
4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]pyridine-2-carbonitrile
CID 99837253
5-methyl-1-phenylpyrazole-3-carboxylic acid
CID 698388
(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 55490174
N-methyl-N-propan-2-yl-4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzenesulfonamide
CID 55671604
1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[3-(trifluoromethoxy)anilino]ethanone
CID 55542143
6-methyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 170101789
ethyl 3-nitro-5-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzoate
CID 55671779
2-(2-phenyl-1,3-oxazol-4-yl)-1-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 55671842
(2-chloro-5-nitrophenyl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 55671446
1-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline
CID 129301440

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1-phenylpyrazol-3-yl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The IUPAC name of (5-methyl-1-phenylpyrazol-3-yl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone (CID 55760844) is (5-methyl-1-phenylpyrazol-3-yl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone.
What is the SMILES notation for (5-methyl-1-phenylpyrazol-3-yl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The canonical SMILES for (5-methyl-1-phenylpyrazol-3-yl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone is Cc1cc(C(=O)N2CCCc3cc(OC(F)(F)F)ccc32)nn1-c1ccccc1.
What is the InChIKey of (5-methyl-1-phenylpyrazol-3-yl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The InChIKey is LOCXDEYJIVUXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-14-12-18(25-27(14)16-7-3-2-4-8-16)20(28)26-11-5-6-15-13-17(9-10-19(15)26)29-21(22,23)24/h2-4,7-10,12-13H,5-6,11H2,1H3.
What are the key properties of (5-methyl-1-phenylpyrazol-3-yl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone?
(5-methyl-1-phenylpyrazol-3-yl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone has a molecular weight of 401.39 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1-phenylpyrazol-3-yl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone is sourced from PubChem (CID 55760844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).