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

C22H13ClF3N7O — CID 134610163

IUPACN-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc(-n2ccnn2)c(Cl)c1)c1cnn(-c2cncc3ccccc23)c1C(F)(F)F
InChIInChI=1S/C22H13ClF3N7O/c23-17-9-14(5-6-18(17)32-8-7-28-31-32)30-21(34)16-11-29-33(20(16)22(24,25)26)19-12-27-10-13-3-1-2-4-15(13)19/h1-12H,(H,30,34)
InChIKeyOGXROUASHWIDOY-UHFFFAOYSA-N
MW483.84 g/mol
LogP4.93
Rot. Bonds4

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

N-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134610163) has the molecular formula C22H13ClF3N7O and a molecular weight of 483.84 g/mol. Its IUPAC name is N-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134610163
Molecular FormulaC22H13ClF3N7O
Molecular Weight483.84 g/mol
Exact Mass483.08
IUPAC NameN-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc(-n2ccnn2)c(Cl)c1)c1cnn(-c2cncc3ccccc23)c1C(F)(F)F
InChIInChI=1S/C22H13ClF3N7O/c23-17-9-14(5-6-18(17)32-8-7-28-31-32)30-21(34)16-11-29-33(20(16)22(24,25)26)19-12-27-10-13-3-1-2-4-15(13)19/h1-12H,(H,30,34)
InChIKeyOGXROUASHWIDOY-UHFFFAOYSA-N
XLogP4.93
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.84
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4-(7-chloroquinolin-4-yl)piperazino)(1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methanone
CID 2823699
US11001578, Example 30
CID 121365099
N-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 131677170
N-(5-chloro-6-(4-methyl-2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609734
N-(5-cyanopyridin-3-yl)-1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609737
N-(5-chloro-6-(1-methyl-1H-imidazol-2-yl)pyridin-3-yl)-1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609742
N-(5-chloro-2-methyl-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609745
N-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-3-fluoro-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609746
N-(5-chloro-6-(4-((dimethylamino)methyl)-2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609751
1-(1-(azetidin-3-yl)isoquinolin-4-yl)-N-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609754
N-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609755
N-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(1-((N-methylformamido)methyl) isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609761

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134610163) is N-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1ccc(-n2ccnn2)c(Cl)c1)c1cnn(-c2cncc3ccccc23)c1C(F)(F)F.
What is the InChIKey of N-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is OGXROUASHWIDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF3N7O/c23-17-9-14(5-6-18(17)32-8-7-28-31-32)30-21(34)16-11-29-33(20(16)22(24,25)26)19-12-27-10-13-3-1-2-4-15(13)19/h1-12H,(H,30,34).
What are the key properties of N-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 483.84 g/mol, XLogP of 4.93, 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-(triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134610163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).