N-(5-bromoquinolin-8-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide

C21H14BrF3N4O2 — CID 19265389

IUPACN-(5-bromoquinolin-8-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(Br)c2cccnc12)c1ccn(COc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H14BrF3N4O2/c22-16-6-7-17(19-15(16)5-2-9-26-19)27-20(30)18-8-10-29(28-18)12-31-14-4-1-3-13(11-14)21(23,24)25/h1-11H,12H2,(H,27,30)
InChIKeyZMLUUEWTDWMELR-UHFFFAOYSA-N
MW491.27 g/mol
LogP5.50
Rot. Bonds5

About N-(5-bromoquinolin-8-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide

N-(5-bromoquinolin-8-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide (PubChem CID 19265389) has the molecular formula C21H14BrF3N4O2 and a molecular weight of 491.27 g/mol. Its IUPAC name is N-(5-bromoquinolin-8-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(5-bromoquinolin-8-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
PubChem CID19265389
Molecular FormulaC21H14BrF3N4O2
Molecular Weight491.27 g/mol
Exact Mass490.03
IUPAC NameN-(5-bromoquinolin-8-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(Br)c2cccnc12)c1ccn(COc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H14BrF3N4O2/c22-16-6-7-17(19-15(16)5-2-9-26-19)27-20(30)18-8-10-29(28-18)12-31-14-4-1-3-13(11-14)21(23,24)25/h1-11H,12H2,(H,27,30)
InChIKeyZMLUUEWTDWMELR-UHFFFAOYSA-N
XLogP5.50
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.27
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-quinolin-8-yl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 35326841
1-[(4-bromophenoxy)methyl]-N-(5-bromoquinolin-8-yl)pyrazole-3-carboxamide
CID 19272261
N-(5-bromoquinolin-8-yl)-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269826
N-(2,3-dimethylphenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265372
N-(2-cyanophenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265544
N-(4-chloro-2-nitrophenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 17023128
N-(1-benzyl-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265585
N-(2-methylpropyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265450
N-(5-pyridin-4-yl-1H-pyrazol-3-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 95752913
N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19286588
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19285184
N-(3-methoxypropyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265646

Frequently Asked Questions

What is the IUPAC name of N-(5-bromoquinolin-8-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(5-bromoquinolin-8-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide (CID 19265389) is N-(5-bromoquinolin-8-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(5-bromoquinolin-8-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(5-bromoquinolin-8-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide is O=C(Nc1ccc(Br)c2cccnc12)c1ccn(COc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-(5-bromoquinolin-8-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?
The InChIKey is ZMLUUEWTDWMELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF3N4O2/c22-16-6-7-17(19-15(16)5-2-9-26-19)27-20(30)18-8-10-29(28-18)12-31-14-4-1-3-13(11-14)21(23,24)25/h1-11H,12H2,(H,27,30).
What are the key properties of N-(5-bromoquinolin-8-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?
N-(5-bromoquinolin-8-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide has a molecular weight of 491.27 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromoquinolin-8-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19265389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).