1-(1-sulfanyl-1,2-dihydroisoquinolin-5-yl)-5-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]pyrazole-4-carboxamide

C19H12F6N6OS — CID 175491592

IUPAC1-(1-sulfanyl-1,2-dihydroisoquinolin-5-yl)-5-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]pyrazole-4-carboxamide
SMILESO=C(Nc1cnnc(C(F)(F)F)c1)c1cnn(-c2cccc3c2C=CNC3S)c1C(F)(F)F
InChIInChI=1S/C19H12F6N6OS/c20-18(21,22)14-6-9(7-27-30-14)29-16(32)12-8-28-31(15(12)19(23,24)25)13-3-1-2-11-10(13)4-5-26-17(11)33/h1-8,17,26,33H,(H,29,30,32)
InChIKeyQXEDIDBXEOZAKK-UHFFFAOYSA-N
MW486.40 g/mol
LogP4.45
Rot. Bonds3

About 1-(1-sulfanyl-1,2-dihydroisoquinolin-5-yl)-5-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]pyrazole-4-carboxamide

1-(1-sulfanyl-1,2-dihydroisoquinolin-5-yl)-5-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]pyrazole-4-carboxamide (PubChem CID 175491592) has the molecular formula C19H12F6N6OS and a molecular weight of 486.40 g/mol. Its IUPAC name is 1-(1-sulfanyl-1,2-dihydroisoquinolin-5-yl)-5-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(1-sulfanyl-1,2-dihydroisoquinolin-5-yl)-5-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]pyrazole-4-carboxamide
PubChem CID175491592
Molecular FormulaC19H12F6N6OS
Molecular Weight486.40 g/mol
Exact Mass486.07
IUPAC Name1-(1-sulfanyl-1,2-dihydroisoquinolin-5-yl)-5-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]pyrazole-4-carboxamide
SMILESO=C(Nc1cnnc(C(F)(F)F)c1)c1cnn(-c2cccc3c2C=CNC3S)c1C(F)(F)F
InChIInChI=1S/C19H12F6N6OS/c20-18(21,22)14-6-9(7-27-30-14)29-16(32)12-8-28-31(15(12)19(23,24)25)13-3-1-2-11-10(13)4-5-26-17(11)33/h1-8,17,26,33H,(H,29,30,32)
InChIKeyQXEDIDBXEOZAKK-UHFFFAOYSA-N
XLogP4.45
TPSA84.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[5-chloro-7-(trifluoromethyl)-1,6-naphthyridin-3-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 176517941
5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1-[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]pyrazole-4-carboxamide
CID 168877799
1-quinolin-5-yl-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 134610182
1-(1H-indol-4-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 168877782
1-(2-oxo-1H-quinolin-5-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 175432579
1-(2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9,11-pentaen-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 168966693
1-(2-methyl-[1,2,4]triazolo[5,1-a]isoquinolin-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 167240115
4-[5-(trifluoromethyl)-4-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]pyrazol-1-yl]pyrazolo[1,5-a]pyridine-7-carboxamide
CID 146279686
N-(4-fluorophenyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 31695234
1-(2-fluorophenyl)-N-[4-(2-methoxyethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112821605
N-[2-[difluoro(hydroxy)methyl]-4-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 167240482
1-(2-fluorophenyl)-N-[3-(5-methyltetrazol-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112822525

Frequently Asked Questions

What is the IUPAC name of 1-(1-sulfanyl-1,2-dihydroisoquinolin-5-yl)-5-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-(1-sulfanyl-1,2-dihydroisoquinolin-5-yl)-5-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]pyrazole-4-carboxamide (CID 175491592) is 1-(1-sulfanyl-1,2-dihydroisoquinolin-5-yl)-5-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(1-sulfanyl-1,2-dihydroisoquinolin-5-yl)-5-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(1-sulfanyl-1,2-dihydroisoquinolin-5-yl)-5-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]pyrazole-4-carboxamide is O=C(Nc1cnnc(C(F)(F)F)c1)c1cnn(-c2cccc3c2C=CNC3S)c1C(F)(F)F.
What is the InChIKey of 1-(1-sulfanyl-1,2-dihydroisoquinolin-5-yl)-5-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]pyrazole-4-carboxamide?
The InChIKey is QXEDIDBXEOZAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6N6OS/c20-18(21,22)14-6-9(7-27-30-14)29-16(32)12-8-28-31(15(12)19(23,24)25)13-3-1-2-11-10(13)4-5-26-17(11)33/h1-8,17,26,33H,(H,29,30,32).
What are the key properties of 1-(1-sulfanyl-1,2-dihydroisoquinolin-5-yl)-5-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]pyrazole-4-carboxamide?
1-(1-sulfanyl-1,2-dihydroisoquinolin-5-yl)-5-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]pyrazole-4-carboxamide has a molecular weight of 486.40 g/mol, XLogP of 4.45, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-sulfanyl-1,2-dihydroisoquinolin-5-yl)-5-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 175491592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).