N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C24H27F3N6O2 — CID 51129061

IUPACN-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-n2ncc(C(=O)NCc3cccc(CN4CCCCCC4)c3)c2C(F)(F)F)nn1
InChIInChI=1S/C24H27F3N6O2/c1-35-21-10-9-20(30-31-21)33-22(24(25,26)27)19(15-29-33)23(34)28-14-17-7-6-8-18(13-17)16-32-11-4-2-3-5-12-32/h6-10,13,15H,2-5,11-12,14,16H2,1H3,(H,28,34)
InChIKeyCEWDRHGVYMXJHM-UHFFFAOYSA-N
MW488.51 g/mol
LogP4.00
Rot. Bonds7

About N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 51129061) has the molecular formula C24H27F3N6O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID51129061
Molecular FormulaC24H27F3N6O2
Molecular Weight488.51 g/mol
Exact Mass488.21
IUPAC NameN-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-n2ncc(C(=O)NCc3cccc(CN4CCCCCC4)c3)c2C(F)(F)F)nn1
InChIInChI=1S/C24H27F3N6O2/c1-35-21-10-9-20(30-31-21)33-22(24(25,26)27)19(15-29-33)23(34)28-14-17-7-6-8-18(13-17)16-32-11-4-2-3-5-12-32/h6-10,13,15H,2-5,11-12,14,16H2,1H3,(H,28,34)
InChIKeyCEWDRHGVYMXJHM-UHFFFAOYSA-N
XLogP4.00
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-bromo-5-fluorophenyl)methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55907787
N-[[4-(ethoxymethyl)phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 37357760
N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55858499
N-[4-(azepan-1-yl)phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55545330
1-(6-methoxypyridazin-3-yl)-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55901508
[5-ethyl-1-(6-methoxypyridazin-3-yl)pyrazol-4-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 31904438
1-(6-methoxypyridazin-3-yl)-N-pentyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 36701571
1-(6-methoxypyridazin-3-yl)-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 34808239
1-(6-methoxypyridazin-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46407497
1-(6-methoxypyridazin-3-yl)-N-(oxolan-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46634730
1-(6-methoxypyridazin-3-yl)-N-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 86919850
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55544999

Frequently Asked Questions

What is the IUPAC name of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 51129061) is N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1ccc(-n2ncc(C(=O)NCc3cccc(CN4CCCCCC4)c3)c2C(F)(F)F)nn1.
What is the InChIKey of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is CEWDRHGVYMXJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O2/c1-35-21-10-9-20(30-31-21)33-22(24(25,26)27)19(15-29-33)23(34)28-14-17-7-6-8-18(13-17)16-32-11-4-2-3-5-12-32/h6-10,13,15H,2-5,11-12,14,16H2,1H3,(H,28,34).
What are the key properties of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 488.51 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 51129061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).