isoquinolin-5-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone

C21H14F3N3O — CID 90881543

IUPACisoquinolin-5-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone
SMILESCc1cc(C(=O)c2cccc3cnccc23)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H14F3N3O/c1-13-10-19(20(28)18-7-2-4-14-12-25-9-8-17(14)18)26-27(13)16-6-3-5-15(11-16)21(22,23)24/h2-12H,1H3
InChIKeyQBBDLZIQIOVNDP-UHFFFAOYSA-N
MW381.36 g/mol
LogP4.98
Rot. Bonds3

About isoquinolin-5-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone

isoquinolin-5-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone (PubChem CID 90881543) has the molecular formula C21H14F3N3O and a molecular weight of 381.36 g/mol. Its IUPAC name is isoquinolin-5-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone.

Molecular Properties

Compound Nameisoquinolin-5-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone
PubChem CID90881543
Molecular FormulaC21H14F3N3O
Molecular Weight381.36 g/mol
Exact Mass381.11
IUPAC Nameisoquinolin-5-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone
SMILESCc1cc(C(=O)c2cccc3cnccc23)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H14F3N3O/c1-13-10-19(20(28)18-7-2-4-14-12-25-9-8-17(14)18)26-27(13)16-6-3-5-15(11-16)21(22,23)24/h2-12H,1H3
InChIKeyQBBDLZIQIOVNDP-UHFFFAOYSA-N
XLogP4.98
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzamide
CID 165430631
14-Amino-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
CID 16036535
2-(3,4-dimethylphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]quinoline-4-carboxamide
CID 995079
N-(5-Isoquinolinyl)-1-[3-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 9908720
N-(5-Quinolinyl)-1-[3-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 10430847
4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methylquinoline-6-carboxamide
CID 132181409
N-methyl-4-[1-[(E)-2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethenyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzamide
CID 168286665
2-(3,4-dimethylphenyl)-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]quinoline-4-carboxamide
CID 3415782
2-(3,4-dimethylphenyl)-N'-[(1,5-dimethyl-1H-pyrazol-4-yl)methylene]-4-quinolinecarbohydrazide
CID 5455026
Isoquinolin-1-yl-[2-(trifluoromethyl)phenyl]methanone
CID 45271747
10-(Dimethylamino)-14-[2-(dimethylamino)ethyl]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
CID 71569531
(3-Methylphenyl)-[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]methanone
CID 162674607

Frequently Asked Questions

What is the IUPAC name of isoquinolin-5-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone?
The IUPAC name of isoquinolin-5-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone (CID 90881543) is isoquinolin-5-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone.
What is the SMILES notation for isoquinolin-5-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone?
The canonical SMILES for isoquinolin-5-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone is Cc1cc(C(=O)c2cccc3cnccc23)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of isoquinolin-5-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone?
The InChIKey is QBBDLZIQIOVNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O/c1-13-10-19(20(28)18-7-2-4-14-12-25-9-8-17(14)18)26-27(13)16-6-3-5-15(11-16)21(22,23)24/h2-12H,1H3.
What are the key properties of isoquinolin-5-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone?
isoquinolin-5-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone has a molecular weight of 381.36 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-5-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone is sourced from PubChem (CID 90881543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).