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

C22H13ClF3N7O — CID 134610276

IUPACN-[3-chloro-4-(triazol-2-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc(-n2nccn2)c(Cl)c1)c1cnn(-c2cncc3ccccc23)c1C(F)(F)F
InChIInChI=1S/C22H13ClF3N7O/c23-17-9-14(5-6-18(17)33-28-7-8-29-33)31-21(34)16-11-30-32(20(16)22(24,25)26)19-12-27-10-13-3-1-2-4-15(13)19/h1-12H,(H,31,34)
InChIKeyWLRZKZHHYBZEOQ-UHFFFAOYSA-N
MW483.84 g/mol
LogP4.93
Rot. Bonds4

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

N-[3-chloro-4-(triazol-2-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134610276) has the molecular formula C22H13ClF3N7O and a molecular weight of 483.84 g/mol. Its IUPAC name is N-[3-chloro-4-(triazol-2-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(triazol-2-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134610276
Molecular FormulaC22H13ClF3N7O
Molecular Weight483.84 g/mol
Exact Mass483.08
IUPAC NameN-[3-chloro-4-(triazol-2-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc(-n2nccn2)c(Cl)c1)c1cnn(-c2cncc3ccccc23)c1C(F)(F)F
InChIInChI=1S/C22H13ClF3N7O/c23-17-9-14(5-6-18(17)33-28-7-8-29-33)31-21(34)16-11-30-32(20(16)22(24,25)26)19-12-27-10-13-3-1-2-4-15(13)19/h1-12H,(H,31,34)
InChIKeyWLRZKZHHYBZEOQ-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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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(triazol-2-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-chloro-4-(triazol-2-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134610276) is N-[3-chloro-4-(triazol-2-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(triazol-2-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-chloro-4-(triazol-2-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1ccc(-n2nccn2)c(Cl)c1)c1cnn(-c2cncc3ccccc23)c1C(F)(F)F.
What is the InChIKey of N-[3-chloro-4-(triazol-2-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is WLRZKZHHYBZEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF3N7O/c23-17-9-14(5-6-18(17)33-28-7-8-29-33)31-21(34)16-11-30-32(20(16)22(24,25)26)19-12-27-10-13-3-1-2-4-15(13)19/h1-12H,(H,31,34).
What are the key properties of N-[3-chloro-4-(triazol-2-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[3-chloro-4-(triazol-2-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-2-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134610276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).