1-(6-methoxypyridazin-3-yl)-N-(4-phenylbutan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C20H20F3N5O2 — CID 46418578

IUPAC1-(6-methoxypyridazin-3-yl)-N-(4-phenylbutan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-n2ncc(C(=O)NC(C)CCc3ccccc3)c2C(F)(F)F)nn1
InChIInChI=1S/C20H20F3N5O2/c1-13(8-9-14-6-4-3-5-7-14)25-19(29)15-12-24-28(18(15)20(21,22)23)16-10-11-17(30-2)27-26-16/h3-7,10-13H,8-9H2,1-2H3,(H,25,29)
InChIKeyGBMLFSDXFHXSOH-UHFFFAOYSA-N
MW419.41 g/mol
LogP3.44
Rot. Bonds7

About 1-(6-methoxypyridazin-3-yl)-N-(4-phenylbutan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(6-methoxypyridazin-3-yl)-N-(4-phenylbutan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 46418578) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 1-(6-methoxypyridazin-3-yl)-N-(4-phenylbutan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(6-methoxypyridazin-3-yl)-N-(4-phenylbutan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID46418578
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name1-(6-methoxypyridazin-3-yl)-N-(4-phenylbutan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-n2ncc(C(=O)NC(C)CCc3ccccc3)c2C(F)(F)F)nn1
InChIInChI=1S/C20H20F3N5O2/c1-13(8-9-14-6-4-3-5-7-14)25-19(29)15-12-24-28(18(15)20(21,22)23)16-10-11-17(30-2)27-26-16/h3-7,10-13H,8-9H2,1-2H3,(H,25,29)
InChIKeyGBMLFSDXFHXSOH-UHFFFAOYSA-N
XLogP3.44
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 31533813
1-(6-methoxypyridazin-3-yl)-N-(3-propan-2-yloxypropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55555860
N-[1-(2,4-dichlorophenyl)ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46530909
1-(6-methoxypyridazin-3-yl)-N-pentyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 36701571
N-[3-(2-fluorophenoxy)propyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 39489825
1-(6-methoxypyridazin-3-yl)-N-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 86919850
N-[[4-(ethoxymethyl)phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 37357760
[1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 31532998
N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55798164
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46418667
1-(6-methoxypyridazin-3-yl)-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55721930
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51129061

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxypyridazin-3-yl)-N-(4-phenylbutan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(6-methoxypyridazin-3-yl)-N-(4-phenylbutan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 46418578) is 1-(6-methoxypyridazin-3-yl)-N-(4-phenylbutan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(6-methoxypyridazin-3-yl)-N-(4-phenylbutan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(6-methoxypyridazin-3-yl)-N-(4-phenylbutan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1ccc(-n2ncc(C(=O)NC(C)CCc3ccccc3)c2C(F)(F)F)nn1.
What is the InChIKey of 1-(6-methoxypyridazin-3-yl)-N-(4-phenylbutan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is GBMLFSDXFHXSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-13(8-9-14-6-4-3-5-7-14)25-19(29)15-12-24-28(18(15)20(21,22)23)16-10-11-17(30-2)27-26-16/h3-7,10-13H,8-9H2,1-2H3,(H,25,29).
What are the key properties of 1-(6-methoxypyridazin-3-yl)-N-(4-phenylbutan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(6-methoxypyridazin-3-yl)-N-(4-phenylbutan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 419.41 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxypyridazin-3-yl)-N-(4-phenylbutan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46418578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).