N-[3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

C23H15ClF3N7O — CID 134610070

IUPACN-[3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ncn(-c2ccc(NC(=O)c3cnn(-c4cncc5ccccc45)c3C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C23H15ClF3N7O/c1-13-29-12-33(32-13)19-7-6-15(8-18(19)24)31-22(35)17-10-30-34(21(17)23(25,26)27)20-11-28-9-14-4-2-3-5-16(14)20/h2-12H,1H3,(H,31,35)
InChIKeyRGEUSNPKUDIROF-UHFFFAOYSA-N
MW497.87 g/mol
LogP5.23
Rot. Bonds4

About N-[3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134610070) has the molecular formula C23H15ClF3N7O and a molecular weight of 497.87 g/mol. Its IUPAC name is N-[3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134610070
Molecular FormulaC23H15ClF3N7O
Molecular Weight497.87 g/mol
Exact Mass497.10
IUPAC NameN-[3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ncn(-c2ccc(NC(=O)c3cnn(-c4cncc5ccccc45)c3C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C23H15ClF3N7O/c1-13-29-12-33(32-13)19-7-6-15(8-18(19)24)31-22(35)17-10-30-34(21(17)23(25,26)27)20-11-28-9-14-4-2-3-5-16(14)20/h2-12H,1H3,(H,31,35)
InChIKeyRGEUSNPKUDIROF-UHFFFAOYSA-N
XLogP5.23
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.87
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate
CID 134610247
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610069
N-[5-chloro-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610112
N-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 135169524
methyl 4-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate
CID 134609781
N-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609939
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(6-methylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide;ethane
CID 142388048
N-(3-chloro-4-pyrazol-1-ylphenyl)-1-(4-oxopyrido[1,2-a]pyrimidin-9-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 171616255
N-[6-(4-aminobutoxy)-5-isocyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 140879745
N-[5-cyano-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609919
N-[5-chloro-2-fluoro-4-(triazol-2-yl)phenyl]-1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610225
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-ethoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610214

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134610070) is N-[3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1ncn(-c2ccc(NC(=O)c3cnn(-c4cncc5ccccc45)c3C(F)(F)F)cc2Cl)n1.
What is the InChIKey of N-[3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is RGEUSNPKUDIROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3N7O/c1-13-29-12-33(32-13)19-7-6-15(8-18(19)24)31-22(35)17-10-30-34(21(17)23(25,26)27)20-11-28-9-14-4-2-3-5-16(14)20/h2-12H,1H3,(H,31,35).
What are the key properties of N-[3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 497.87 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134610070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).