3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone

C21H18F3N3O — CID 51113786

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCc1ccccc1-n1ncc(C(=O)N2CCc3ccccc3C2)c1C(F)(F)F
InChIInChI=1S/C21H18F3N3O/c1-14-6-2-5-9-18(14)27-19(21(22,23)24)17(12-25-27)20(28)26-11-10-15-7-3-4-8-16(15)13-26/h2-9,12H,10-11,13H2,1H3
InChIKeyPVPFUEDVBZQNCY-UHFFFAOYSA-N
MW385.39 g/mol
LogP4.40
Rot. Bonds2

About 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone (PubChem CID 51113786) has the molecular formula C21H18F3N3O and a molecular weight of 385.39 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
PubChem CID51113786
Molecular FormulaC21H18F3N3O
Molecular Weight385.39 g/mol
Exact Mass385.14
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCc1ccccc1-n1ncc(C(=O)N2CCc3ccccc3C2)c1C(F)(F)F
InChIInChI=1S/C21H18F3N3O/c1-14-6-2-5-9-18(14)27-19(21(22,23)24)17(12-25-27)20(28)26-11-10-15-7-3-4-8-16(15)13-26/h2-9,12H,10-11,13H2,1H3
InChIKeyPVPFUEDVBZQNCY-UHFFFAOYSA-N
XLogP4.40
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 55608072
azocan-1-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 55604786
(2-hydroxyphenyl)-[4-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 55850609
(4-aminopiperidin-1-yl)-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 119376801
[4-(methylamino)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride
CID 119563921
(3-ethylpiperidin-1-yl)-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 55654686
3-fluoro-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119258758
4-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119239330
[3-(methylamino)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride
CID 119493676
[3-(1-aminoethyl)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride
CID 119596695
[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 112837424
1-(2-methylphenyl)-N-piperidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
CID 119390307

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone (CID 51113786) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone is Cc1ccccc1-n1ncc(C(=O)N2CCc3ccccc3C2)c1C(F)(F)F.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The InChIKey is PVPFUEDVBZQNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O/c1-14-6-2-5-9-18(14)27-19(21(22,23)24)17(12-25-27)20(28)26-11-10-15-7-3-4-8-16(15)13-26/h2-9,12H,10-11,13H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone has a molecular weight of 385.39 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 51113786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).