N-(1,3-benzothiazol-5-yl)-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide;1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C37H24F6N8O5S — CID 175432610

IUPACN-(1,3-benzothiazol-5-yl)-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide;1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1nccc2c(-n3ncc(C(=O)Nc4ccc5scnc5c4)c3C(F)(F)F)cccc12.COc1nccc2c(-n3ncc(C(=O)O)c3C(F)(F)F)cccc12
InChIInChI=1S/C22H14F3N5O2S.C15H10F3N3O3/c1-32-21-14-3-2-4-17(13(14)7-8-26-21)30-19(22(23,24)25)15(10-28-30)20(31)29-12-5-6-18-16(9-12)27-11-33-18;1-24-13-9-3-2-4-11(8(9)5-6-19-13)21-12(15(16,17)18)10(7-20-21)14(22)23/h2-11H,1H3,(H,29,31);2-7H,1H3,(H,22,23)
InChIKeyCFFMHJHNUDIUEK-UHFFFAOYSA-N
MW806.71 g/mol
LogP8.46
Rot. Bonds7

About N-(1,3-benzothiazol-5-yl)-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide;1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid

N-(1,3-benzothiazol-5-yl)-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide;1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 175432610) has the molecular formula C37H24F6N8O5S and a molecular weight of 806.71 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide;1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-yl)-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide;1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID175432610
Molecular FormulaC37H24F6N8O5S
Molecular Weight806.71 g/mol
Exact Mass806.15
IUPAC NameN-(1,3-benzothiazol-5-yl)-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide;1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1nccc2c(-n3ncc(C(=O)Nc4ccc5scnc5c4)c3C(F)(F)F)cccc12.COc1nccc2c(-n3ncc(C(=O)O)c3C(F)(F)F)cccc12
InChIInChI=1S/C22H14F3N5O2S.C15H10F3N3O3/c1-32-21-14-3-2-4-17(13(14)7-8-26-21)30-19(22(23,24)25)15(10-28-30)20(31)29-12-5-6-18-16(9-12)27-11-33-18;1-24-13-9-3-2-4-11(8(9)5-6-19-13)21-12(15(16,17)18)10(7-20-21)14(22)23/h2-11H,1H3,(H,29,31);2-7H,1H3,(H,22,23)
InChIKeyCFFMHJHNUDIUEK-UHFFFAOYSA-N
XLogP8.46
TPSA159.17 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.71
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

N-[6-(4-acetyltriazol-2-yl)-5-chloro-3-pyridinyl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 135132329
1-quinolin-5-yl-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 134610182
N-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 168877965
N-(5-isocyano-6-methoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 140879746
N-[2-[difluoro(methoxy)methyl]-4-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 167240510
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285197
N-(2,1,3-benzothiadiazol-5-yl)-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 167240073
1-(1,3-benzothiazol-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610120
N-[2-[difluoro(hydroxy)methyl]-4-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 167240482
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-ethynylisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 170244976
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
N-[3-methylsulfonyl-4-(triazol-1-yl)phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610088

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide;1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of N-(1,3-benzothiazol-5-yl)-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide;1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 175432610) is N-(1,3-benzothiazol-5-yl)-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide;1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide;1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for N-(1,3-benzothiazol-5-yl)-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide;1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid is COc1nccc2c(-n3ncc(C(=O)Nc4ccc5scnc5c4)c3C(F)(F)F)cccc12.COc1nccc2c(-n3ncc(C(=O)O)c3C(F)(F)F)cccc12.
What is the InChIKey of N-(1,3-benzothiazol-5-yl)-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide;1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is CFFMHJHNUDIUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N5O2S.C15H10F3N3O3/c1-32-21-14-3-2-4-17(13(14)7-8-26-21)30-19(22(23,24)25)15(10-28-30)20(31)29-12-5-6-18-16(9-12)27-11-33-18;1-24-13-9-3-2-4-11(8(9)5-6-19-13)21-12(15(16,17)18)10(7-20-21)14(22)23/h2-11H,1H3,(H,29,31);2-7H,1H3,(H,22,23).
What are the key properties of N-(1,3-benzothiazol-5-yl)-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide;1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
N-(1,3-benzothiazol-5-yl)-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide;1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 806.71 g/mol, XLogP of 8.46, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-5-yl)-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide;1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 175432610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).