N-[3-cyano-4-(triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

C23H13F3N8O — CID 134609816

IUPACN-[3-cyano-4-(triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESN#Cc1cc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)ccc1-n1ccnn1
InChIInChI=1S/C23H13F3N8O/c24-23(25,26)21-18(12-30-34(21)20-13-28-11-14-3-1-2-4-17(14)20)22(35)31-16-5-6-19(15(9-16)10-27)33-8-7-29-32-33/h1-9,11-13H,(H,31,35)
InChIKeyQJGSGHTVPGYKAC-UHFFFAOYSA-N
MW474.41 g/mol
LogP4.14
Rot. Bonds4

About N-[3-cyano-4-(triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[3-cyano-4-(triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609816) has the molecular formula C23H13F3N8O and a molecular weight of 474.41 g/mol. Its IUPAC name is N-[3-cyano-4-(triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-4-(triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609816
Molecular FormulaC23H13F3N8O
Molecular Weight474.41 g/mol
Exact Mass474.12
IUPAC NameN-[3-cyano-4-(triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESN#Cc1cc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)ccc1-n1ccnn1
InChIInChI=1S/C23H13F3N8O/c24-23(25,26)21-18(12-30-34(21)20-13-28-11-14-3-1-2-4-17(14)20)22(35)31-16-5-6-19(15(9-16)10-27)33-8-7-29-32-33/h1-9,11-13H,(H,31,35)
InChIKeyQJGSGHTVPGYKAC-UHFFFAOYSA-N
XLogP4.14
TPSA114.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-cyano-4-(triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609816) is N-[3-cyano-4-(triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-cyano-4-(triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-cyano-4-(triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is N#Cc1cc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)ccc1-n1ccnn1.
What is the InChIKey of N-[3-cyano-4-(triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is QJGSGHTVPGYKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F3N8O/c24-23(25,26)21-18(12-30-34(21)20-13-28-11-14-3-1-2-4-17(14)20)22(35)31-16-5-6-19(15(9-16)10-27)33-8-7-29-32-33/h1-9,11-13H,(H,31,35).
What are the key properties of N-[3-cyano-4-(triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[3-cyano-4-(triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 474.41 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).