N-[(3-bromo-5-fluorophenyl)methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C17H12BrF4N5O2 — CID 55907787

IUPACN-[(3-bromo-5-fluorophenyl)methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-n2ncc(C(=O)NCc3cc(F)cc(Br)c3)c2C(F)(F)F)nn1
InChIInChI=1S/C17H12BrF4N5O2/c1-29-14-3-2-13(25-26-14)27-15(17(20,21)22)12(8-24-27)16(28)23-7-9-4-10(18)6-11(19)5-9/h2-6,8H,7H2,1H3,(H,23,28)
InChIKeyAYGIKXLMVIHQIC-UHFFFAOYSA-N
MW474.21 g/mol
LogP3.52
Rot. Bonds5

About N-[(3-bromo-5-fluorophenyl)methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[(3-bromo-5-fluorophenyl)methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 55907787) has the molecular formula C17H12BrF4N5O2 and a molecular weight of 474.21 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID55907787
Molecular FormulaC17H12BrF4N5O2
Molecular Weight474.21 g/mol
Exact Mass473.01
IUPAC NameN-[(3-bromo-5-fluorophenyl)methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-n2ncc(C(=O)NCc3cc(F)cc(Br)c3)c2C(F)(F)F)nn1
InChIInChI=1S/C17H12BrF4N5O2/c1-29-14-3-2-13(25-26-14)27-15(17(20,21)22)12(8-24-27)16(28)23-7-9-4-10(18)6-11(19)5-9/h2-6,8H,7H2,1H3,(H,23,28)
InChIKeyAYGIKXLMVIHQIC-UHFFFAOYSA-N
XLogP3.52
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.21
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(ethoxymethyl)phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 37357760
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51129061
N-(3-fluoro-5-methylphenyl)-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 99700763
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-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55901508
methyl 6-[[1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]hexanoate
CID 46491304
1-(6-methoxypyridazin-3-yl)-N-(3-propan-2-yloxypropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55555860
N-[3-(2-fluorophenoxy)propyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 39489825
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55544999
1-(6-methoxypyridazin-3-yl)-N-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 86919850
N-(2-fluorophenyl)-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46530877

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 55907787) is N-[(3-bromo-5-fluorophenyl)methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1ccc(-n2ncc(C(=O)NCc3cc(F)cc(Br)c3)c2C(F)(F)F)nn1.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is AYGIKXLMVIHQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF4N5O2/c1-29-14-3-2-13(25-26-14)27-15(17(20,21)22)12(8-24-27)16(28)23-7-9-4-10(18)6-11(19)5-9/h2-6,8H,7H2,1H3,(H,23,28).
What are the key properties of N-[(3-bromo-5-fluorophenyl)methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(3-bromo-5-fluorophenyl)methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 474.21 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-fluorophenyl)methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55907787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).