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

C20H19F3N6O3 — CID 55798164

IUPACN-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-n2ncc(C(=O)Nc3ccc(CC(=O)N(C)C)cc3)c2C(F)(F)F)nn1
InChIInChI=1S/C20H19F3N6O3/c1-28(2)17(30)10-12-4-6-13(7-5-12)25-19(31)14-11-24-29(18(14)20(21,22)23)15-8-9-16(32-3)27-26-15/h4-9,11H,10H2,1-3H3,(H,25,31)
InChIKeyOKIMHWNTAUBCQE-UHFFFAOYSA-N
MW448.41 g/mol
LogP2.57
Rot. Bonds6

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

N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 55798164) has the molecular formula C20H19F3N6O3 and a molecular weight of 448.41 g/mol. Its IUPAC name is N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID55798164
Molecular FormulaC20H19F3N6O3
Molecular Weight448.41 g/mol
Exact Mass448.15
IUPAC NameN-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-n2ncc(C(=O)Nc3ccc(CC(=O)N(C)C)cc3)c2C(F)(F)F)nn1
InChIInChI=1S/C20H19F3N6O3/c1-28(2)17(30)10-12-4-6-13(7-5-12)25-19(31)14-11-24-29(18(14)20(21,22)23)15-8-9-16(32-3)27-26-15/h4-9,11H,10H2,1-3H3,(H,25,31)
InChIKeyOKIMHWNTAUBCQE-UHFFFAOYSA-N
XLogP2.57
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(azepan-1-yl)phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55545330
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CID 99700763
1-(6-methoxypyridazin-3-yl)-N-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 86919850
1-(6-methoxypyridazin-3-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31533759
N-[[4-(ethoxymethyl)phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 37357760
N-(2-fluorophenyl)-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46530877
1-(6-methoxypyridazin-3-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55542904
N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55858499
1-(6-methoxypyridazin-3-yl)-N-pentyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 36701571
1-(6-methoxypyridazin-3-yl)-N-(3-propan-2-yloxypropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55555860
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55544999
1-(6-methoxypyridazin-3-yl)-N-(4-phenylbutan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 55798164) is N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1ccc(-n2ncc(C(=O)Nc3ccc(CC(=O)N(C)C)cc3)c2C(F)(F)F)nn1.
What is the InChIKey of N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is OKIMHWNTAUBCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O3/c1-28(2)17(30)10-12-4-6-13(7-5-12)25-19(31)14-11-24-29(18(14)20(21,22)23)15-8-9-16(32-3)27-26-15/h4-9,11H,10H2,1-3H3,(H,25,31).
What are the key properties of N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 448.41 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55798164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).