N-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

C22H13ClF3N7O — CID 134609939

IUPACN-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc(-n2ccnn2)c(Cl)c1)c1cnn(-c2cccc3ccncc23)c1C(F)(F)F
InChIInChI=1S/C22H13ClF3N7O/c23-17-10-14(4-5-19(17)32-9-8-28-31-32)30-21(34)16-12-29-33(20(16)22(24,25)26)18-3-1-2-13-6-7-27-11-15(13)18/h1-12H,(H,30,34)
InChIKeyPTHKBYFEPTYPOU-UHFFFAOYSA-N
MW483.84 g/mol
LogP4.93
Rot. Bonds4

About N-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609939) 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-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609939
Molecular FormulaC22H13ClF3N7O
Molecular Weight483.84 g/mol
Exact Mass483.08
IUPAC NameN-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc(-n2ccnn2)c(Cl)c1)c1cnn(-c2cccc3ccncc23)c1C(F)(F)F
InChIInChI=1S/C22H13ClF3N7O/c23-17-10-14(4-5-19(17)32-9-8-28-31-32)30-21(34)16-12-29-33(20(16)22(24,25)26)18-3-1-2-13-6-7-27-11-15(13)18/h1-12H,(H,30,34)
InChIKeyPTHKBYFEPTYPOU-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

N-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 135169974
N-[3-methylsulfonyl-4-(triazol-1-yl)phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610088
N-[3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610070
N-(3-chloro-4-pyrazol-1-ylphenyl)-1-(4-oxopyrido[1,2-a]pyrimidin-9-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 171616255
N-[5-chloro-6-(triazolo[4,5-c]pyridin-2-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610001
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610069
1-(2-aminoquinolin-5-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609941
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-ethynylisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 170244976
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-ethoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610214
N-[3-chloro-4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 137277273
1-(1-benzofuran-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609869

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609939) is N-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1ccc(-n2ccnn2)c(Cl)c1)c1cnn(-c2cccc3ccncc23)c1C(F)(F)F.
What is the InChIKey of N-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is PTHKBYFEPTYPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF3N7O/c23-17-10-14(4-5-19(17)32-9-8-28-31-32)30-21(34)16-12-29-33(20(16)22(24,25)26)18-3-1-2-13-6-7-27-11-15(13)18/h1-12H,(H,30,34).
What are the key properties of N-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-8-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-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).