1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C16H16F3N3O — CID 813464

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCCc2ccccc21
InChIInChI=1S/C16H16F3N3O/c1-11-9-14(16(17,18)19)20-22(11)10-15(23)21-8-4-6-12-5-2-3-7-13(12)21/h2-3,5,7,9H,4,6,8,10H2,1H3
InChIKeyKVWWAVNQCSVOBB-UHFFFAOYSA-N
MW323.32 g/mol
LogP3.19
Rot. Bonds2

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 813464) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID813464
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCCc2ccccc21
InChIInChI=1S/C16H16F3N3O/c1-11-9-14(16(17,18)19)20-22(11)10-15(23)21-8-4-6-12-5-2-3-7-13(12)21/h2-3,5,7,9H,4,6,8,10H2,1H3
InChIKeyKVWWAVNQCSVOBB-UHFFFAOYSA-N
XLogP3.19
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone with MolForge

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Related Compounds

2-[3-(3-Fluorophenyl)indazol-1-yl]-1-piperidin-1-ylethanone
CID 56837421
N-methyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide
CID 762228
2-(3,5-dimethylpyrazolyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 856236
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 5302443
N-benzyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 653962
2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(2-methylphenyl)acetamide
CID 844032
1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-1,2,3,4-tetrahydroquinoline
CID 1225806
1-[4-(4-Chloro-3-methyl-phenyl)-piperazin-1-yl]-2-(4-chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-ethanone
CID 21070993
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(2-methyl-5-phenylpyrazol-3-yl)methyl]piperazine-1-carboxylate
CID 89682653
1-(3,4-Dihydroquinolin-1(2H)-yl)-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)ethanone
CID 749095
1-(3,4-dihydroquinolin-1(2H)-yl)-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)ethanone
CID 749118
5-Cyclopropyl-N-(2,5-dimethylphenyl)-3-(trifluoromethyl)-1H-pyrazole-1-acetamide
CID 843371

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 813464) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is KVWWAVNQCSVOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O/c1-11-9-14(16(17,18)19)20-22(11)10-15(23)21-8-4-6-12-5-2-3-7-13(12)21/h2-3,5,7,9H,4,6,8,10H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 323.32 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 813464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).