N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C20H18F3N5O4 — CID 42944074

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-n2ncc(C(=O)N(C)CC3COc4ccccc4O3)c2C(F)(F)F)nn1
InChIInChI=1S/C20H18F3N5O4/c1-27(10-12-11-31-14-5-3-4-6-15(14)32-12)19(29)13-9-24-28(18(13)20(21,22)23)16-7-8-17(30-2)26-25-16/h3-9,12H,10-11H2,1-2H3
InChIKeyIARLOAKIJSNHGQ-UHFFFAOYSA-N
MW449.39 g/mol
LogP2.60
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 42944074) has the molecular formula C20H18F3N5O4 and a molecular weight of 449.39 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID42944074
Molecular FormulaC20H18F3N5O4
Molecular Weight449.39 g/mol
Exact Mass449.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-n2ncc(C(=O)N(C)CC3COc4ccccc4O3)c2C(F)(F)F)nn1
InChIInChI=1S/C20H18F3N5O4/c1-27(10-12-11-31-14-5-3-4-6-15(14)32-12)19(29)13-9-24-28(18(13)20(21,22)23)16-7-8-17(30-2)26-25-16/h3-9,12H,10-11H2,1-2H3
InChIKeyIARLOAKIJSNHGQ-UHFFFAOYSA-N
XLogP2.60
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 42924981
1-(6-methoxypyridazin-3-yl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55543995
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxy-N-methylbenzamide
CID 51144792
1-(6-methoxypyridazin-3-yl)-N-(oxolan-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46634730
N-[3-(3-chlorophenoxy)propyl]-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55897298
N-[3-(2-fluorophenoxy)propyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 39489825
(2-hydroxyphenyl)-[4-[1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 55850480
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601
N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 60569232
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
CID 46418578
1-(6-methoxypyridazin-3-yl)-N-pentyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 36701571

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 42944074) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1ccc(-n2ncc(C(=O)N(C)CC3COc4ccccc4O3)c2C(F)(F)F)nn1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is IARLOAKIJSNHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O4/c1-27(10-12-11-31-14-5-3-4-6-15(14)32-12)19(29)13-9-24-28(18(13)20(21,22)23)16-7-8-17(30-2)26-25-16/h3-9,12H,10-11H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 449.39 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 42944074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).