N-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C25H22F5N5O2 — CID 121365073

IUPACN-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1cc(F)c(CNC(=O)c2cn(Cc3ccc(Cn4cc(C)cn4)cc3)nc2C(F)(F)F)c(F)c1
InChIInChI=1S/C25H22F5N5O2/c1-15-9-32-34(11-15)12-16-3-5-17(6-4-16)13-35-14-20(23(33-35)25(28,29)30)24(36)31-10-19-21(26)7-18(37-2)8-22(19)27/h3-9,11,14H,10,12-13H2,1-2H3,(H,31,36)
InChIKeyHRWXHWAUCMAPKJ-UHFFFAOYSA-N
MW519.47 g/mol
LogP4.72
Rot. Bonds8

About N-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 121365073) has the molecular formula C25H22F5N5O2 and a molecular weight of 519.47 g/mol. Its IUPAC name is N-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID121365073
Molecular FormulaC25H22F5N5O2
Molecular Weight519.47 g/mol
Exact Mass519.17
IUPAC NameN-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1cc(F)c(CNC(=O)c2cn(Cc3ccc(Cn4cc(C)cn4)cc3)nc2C(F)(F)F)c(F)c1
InChIInChI=1S/C25H22F5N5O2/c1-15-9-32-34(11-15)12-16-3-5-17(6-4-16)13-35-14-20(23(33-35)25(28,29)30)24(36)31-10-19-21(26)7-18(37-2)8-22(19)27/h3-9,11,14H,10,12-13H2,1-2H3,(H,31,36)
InChIKeyHRWXHWAUCMAPKJ-UHFFFAOYSA-N
XLogP4.72
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide with MolForge

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Related Compounds

N-benzyl-1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 2529498
N-(2-(4-ethoxybenzamido)ethyl)-1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 11857040
1-Cyclohexyl-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}-ethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 46884916
1-Benzyl-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}-ethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 46884917
US10364238, Example 64
CID 121365036
US10364238, Example 53
CID 121365056
US10364238, Example 66
CID 121365096
US10364238, Example 52
CID 121365123
US11180484, Example 6
CID 139301871
N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 134133836
3-(4-fluorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide
CID 134147094
3-(4-methoxyphenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide
CID 134150899

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 121365073) is N-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is COc1cc(F)c(CNC(=O)c2cn(Cc3ccc(Cn4cc(C)cn4)cc3)nc2C(F)(F)F)c(F)c1.
What is the InChIKey of N-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is HRWXHWAUCMAPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N5O2/c1-15-9-32-34(11-15)12-16-3-5-17(6-4-16)13-35-14-20(23(33-35)25(28,29)30)24(36)31-10-19-21(26)7-18(37-2)8-22(19)27/h3-9,11,14H,10,12-13H2,1-2H3,(H,31,36).
What are the key properties of N-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 519.47 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 121365073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).