N-(2,1,3-benzothiadiazol-5-yl)-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C20H11F3N6O2S — CID 167240073

IUPACN-(2,1,3-benzothiadiazol-5-yl)-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc2nsnc2c1)c1cnn(-c2cccc3c(=O)[nH]ccc23)c1C(F)(F)F
InChIInChI=1S/C20H11F3N6O2S/c21-20(22,23)17-13(19(31)26-10-4-5-14-15(8-10)28-32-27-14)9-25-29(17)16-3-1-2-12-11(16)6-7-24-18(12)30/h1-9H,(H,24,30)(H,26,31)
InChIKeyCMIFFOHUWKNLPW-UHFFFAOYSA-N
MW456.41 g/mol
LogP3.99
Rot. Bonds3

About N-(2,1,3-benzothiadiazol-5-yl)-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-(2,1,3-benzothiadiazol-5-yl)-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 167240073) has the molecular formula C20H11F3N6O2S and a molecular weight of 456.41 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-5-yl)-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-5-yl)-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID167240073
Molecular FormulaC20H11F3N6O2S
Molecular Weight456.41 g/mol
Exact Mass456.06
IUPAC NameN-(2,1,3-benzothiadiazol-5-yl)-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc2nsnc2c1)c1cnn(-c2cccc3c(=O)[nH]ccc23)c1C(F)(F)F
InChIInChI=1S/C20H11F3N6O2S/c21-20(22,23)17-13(19(31)26-10-4-5-14-15(8-10)28-32-27-14)9-25-29(17)16-3-1-2-12-11(16)6-7-24-18(12)30/h1-9H,(H,24,30)(H,26,31)
InChIKeyCMIFFOHUWKNLPW-UHFFFAOYSA-N
XLogP3.99
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[difluoro(hydroxy)methyl]-4-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 167240482
N-[2-[difluoro(methoxy)methyl]-4-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 167240510
1-(1-oxo-2H-isoquinolin-5-yl)-N-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 167240464
methyl 6-chloro-4-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate
CID 177228243
N-(3-chloro-2-methylpyrazolo[1,5-a]pyridin-5-yl)-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 168877930
5-(fluoromethyl)-1-(1-oxo-2H-isoquinolin-5-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 154685381
1-(1H-indol-4-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 168877782
N-(2,1,3-benzoxadiazol-5-yl)-1-(8-methyl-1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 167240459
N-[5-chloro-6-(4-methyltriazol-1-yl)-3-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 167240217
N-[5-chloro-6-[5-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610183
1-quinolin-5-yl-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 134610182
N-[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 175432623

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-5-yl)-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-5-yl)-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 167240073) is N-(2,1,3-benzothiadiazol-5-yl)-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-5-yl)-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-5-yl)-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1ccc2nsnc2c1)c1cnn(-c2cccc3c(=O)[nH]ccc23)c1C(F)(F)F.
What is the InChIKey of N-(2,1,3-benzothiadiazol-5-yl)-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is CMIFFOHUWKNLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N6O2S/c21-20(22,23)17-13(19(31)26-10-4-5-14-15(8-10)28-32-27-14)9-25-29(17)16-3-1-2-12-11(16)6-7-24-18(12)30/h1-9H,(H,24,30)(H,26,31).
What are the key properties of N-(2,1,3-benzothiadiazol-5-yl)-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(2,1,3-benzothiadiazol-5-yl)-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 456.41 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-5-yl)-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 167240073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).