N-(2,1,3-benzoxadiazol-5-yl)-1-(8-methyl-1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H13F3N6O3 — CID 167240459

IUPACN-(2,1,3-benzoxadiazol-5-yl)-1-(8-methyl-1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(-n2ncc(C(=O)Nc3ccc4nonc4c3)c2C(F)(F)F)c2cc[nH]c(=O)c12
InChIInChI=1S/C21H13F3N6O3/c1-10-2-5-16(12-6-7-25-20(32)17(10)12)30-18(21(22,23)24)13(9-26-30)19(31)27-11-3-4-14-15(8-11)29-33-28-14/h2-9H,1H3,(H,25,32)(H,27,31)
InChIKeyZEAZMWPQTDSHDY-UHFFFAOYSA-N
MW454.37 g/mol
LogP3.83
Rot. Bonds3

About N-(2,1,3-benzoxadiazol-5-yl)-1-(8-methyl-1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-(2,1,3-benzoxadiazol-5-yl)-1-(8-methyl-1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 167240459) has the molecular formula C21H13F3N6O3 and a molecular weight of 454.37 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-5-yl)-1-(8-methyl-1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-5-yl)-1-(8-methyl-1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID167240459
Molecular FormulaC21H13F3N6O3
Molecular Weight454.37 g/mol
Exact Mass454.10
IUPAC NameN-(2,1,3-benzoxadiazol-5-yl)-1-(8-methyl-1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(-n2ncc(C(=O)Nc3ccc4nonc4c3)c2C(F)(F)F)c2cc[nH]c(=O)c12
InChIInChI=1S/C21H13F3N6O3/c1-10-2-5-16(12-6-7-25-20(32)17(10)12)30-18(21(22,23)24)13(9-26-30)19(31)27-11-3-4-14-15(8-11)29-33-28-14/h2-9H,1H3,(H,25,32)(H,27,31)
InChIKeyZEAZMWPQTDSHDY-UHFFFAOYSA-N
XLogP3.83
TPSA118.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,1,3-benzothiadiazol-5-yl)-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 167240073
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
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
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
1-(1H-indol-4-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 168877782
N-(3-fluoro-4-methylphenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 16579165
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-(4-bromo-3-methylphenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31784434
N-(4-methyl-2-oxochromen-7-yl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 16579201
5-methyl-N-[2-methyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-1,2-oxazole-4-carboxamide
CID 122189927

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-5-yl)-1-(8-methyl-1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(2,1,3-benzoxadiazol-5-yl)-1-(8-methyl-1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 167240459) is N-(2,1,3-benzoxadiazol-5-yl)-1-(8-methyl-1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-5-yl)-1-(8-methyl-1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(2,1,3-benzoxadiazol-5-yl)-1-(8-methyl-1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1ccc(-n2ncc(C(=O)Nc3ccc4nonc4c3)c2C(F)(F)F)c2cc[nH]c(=O)c12.
What is the InChIKey of N-(2,1,3-benzoxadiazol-5-yl)-1-(8-methyl-1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is ZEAZMWPQTDSHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N6O3/c1-10-2-5-16(12-6-7-25-20(32)17(10)12)30-18(21(22,23)24)13(9-26-30)19(31)27-11-3-4-14-15(8-11)29-33-28-14/h2-9H,1H3,(H,25,32)(H,27,31).
What are the key properties of N-(2,1,3-benzoxadiazol-5-yl)-1-(8-methyl-1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(2,1,3-benzoxadiazol-5-yl)-1-(8-methyl-1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 454.37 g/mol, XLogP of 3.83, 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-benzoxadiazol-5-yl)-1-(8-methyl-1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 167240459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).