N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H23F3N6O3 — CID 55858499

IUPACN-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-n2ncc(C(=O)NCc3ccc(OCCN(C)C)cc3)c2C(F)(F)F)nn1
InChIInChI=1S/C21H23F3N6O3/c1-29(2)10-11-33-15-6-4-14(5-7-15)12-25-20(31)16-13-26-30(19(16)21(22,23)24)17-8-9-18(32-3)28-27-17/h4-9,13H,10-12H2,1-3H3,(H,25,31)
InChIKeyXHQNOZGHUMHCTP-UHFFFAOYSA-N
MW464.45 g/mol
LogP2.56
Rot. Bonds9

About N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 55858499) has the molecular formula C21H23F3N6O3 and a molecular weight of 464.45 g/mol. Its IUPAC name is N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID55858499
Molecular FormulaC21H23F3N6O3
Molecular Weight464.45 g/mol
Exact Mass464.18
IUPAC NameN-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-n2ncc(C(=O)NCc3ccc(OCCN(C)C)cc3)c2C(F)(F)F)nn1
InChIInChI=1S/C21H23F3N6O3/c1-29(2)10-11-33-15-6-4-14(5-7-15)12-25-20(31)16-13-26-30(19(16)21(22,23)24)17-8-9-18(32-3)28-27-17/h4-9,13H,10-12H2,1-3H3,(H,25,31)
InChIKeyXHQNOZGHUMHCTP-UHFFFAOYSA-N
XLogP2.56
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(6-methoxypyridazin-3-yl)-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55901508
N-[[4-(ethoxymethyl)phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 37357760
N-[(3-bromo-5-fluorophenyl)methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55907787
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55544999
1-(6-methoxypyridazin-3-yl)-N-pentyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 36701571
1-(6-methoxypyridazin-3-yl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55543995
1-(6-methoxypyridazin-3-yl)-N-(3-propan-2-yloxypropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55555860
N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55798164
N-[3-(2-fluorophenoxy)propyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 39489825
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51129061
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-ethyl-1-(6-methoxypyridazin-3-yl)pyrazole-4-carboxamide
CID 31908758
N-[3-(3-chlorophenoxy)propyl]-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55897298

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 55858499) is N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1ccc(-n2ncc(C(=O)NCc3ccc(OCCN(C)C)cc3)c2C(F)(F)F)nn1.
What is the InChIKey of N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is XHQNOZGHUMHCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O3/c1-29(2)10-11-33-15-6-4-14(5-7-15)12-25-20(31)16-13-26-30(19(16)21(22,23)24)17-8-9-18(32-3)28-27-17/h4-9,13H,10-12H2,1-3H3,(H,25,31).
What are the key properties of N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 464.45 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55858499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).