N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,3-difluorophenyl)acetamide

C22H22ClF2N3O — CID 164613052

IUPACN-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,3-difluorophenyl)acetamide
SMILESCC(C)(C)c1cc(CNC(=O)Cc2cccc(F)c2F)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H22ClF2N3O/c1-22(2,3)19-12-17(28(27-19)16-8-5-7-15(23)11-16)13-26-20(29)10-14-6-4-9-18(24)21(14)25/h4-9,11-12H,10,13H2,1-3H3,(H,26,29)
InChIKeyXJXACDJUWHGPQB-UHFFFAOYSA-N
MW417.89 g/mol
LogP4.96
Rot. Bonds5

About N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,3-difluorophenyl)acetamide

N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,3-difluorophenyl)acetamide (PubChem CID 164613052) has the molecular formula C22H22ClF2N3O and a molecular weight of 417.89 g/mol. Its IUPAC name is N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,3-difluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,3-difluorophenyl)acetamide
PubChem CID164613052
Molecular FormulaC22H22ClF2N3O
Molecular Weight417.89 g/mol
Exact Mass417.14
IUPAC NameN-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,3-difluorophenyl)acetamide
SMILESCC(C)(C)c1cc(CNC(=O)Cc2cccc(F)c2F)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H22ClF2N3O/c1-22(2,3)19-12-17(28(27-19)16-8-5-7-15(23)11-16)13-26-20(29)10-14-6-4-9-18(24)21(14)25/h4-9,11-12H,10,13H2,1-3H3,(H,26,29)
InChIKeyXJXACDJUWHGPQB-UHFFFAOYSA-N
XLogP4.96
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 49800490
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 49804502
(2S)-N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 66644203
(2S)-N-[[2-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 66644325
Pyrrolidine carboxamide derivative 2
CID 54670732
N-[[2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 49800487
(2S)-N-[[2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 49800489
N-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 49804798
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(5-chloro-2-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone
CID 70683497
1H-Pyrazole-4-acetamide, 3,5-dimethyl-1-phenyl-N-(phenylmethyl)-
CID 3079322
N-(2-Chloro-4-Fluorobenzyl)-4-[(3,5-Dimethyl-1h-Pyrazol-1-Yl)methyl]benzamide
CID 91820715
5-(4-Chlorophenyl)-4-methyl-1-[4-(trifluoromethyl)phenyl]-N-(4-methylcyclohexyl)-1H-pyrazole-3-carboxamide (12m)
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Frequently Asked Questions

What is the IUPAC name of N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,3-difluorophenyl)acetamide?
The IUPAC name of N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,3-difluorophenyl)acetamide (CID 164613052) is N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,3-difluorophenyl)acetamide.
What is the SMILES notation for N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,3-difluorophenyl)acetamide?
The canonical SMILES for N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,3-difluorophenyl)acetamide is CC(C)(C)c1cc(CNC(=O)Cc2cccc(F)c2F)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,3-difluorophenyl)acetamide?
The InChIKey is XJXACDJUWHGPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N3O/c1-22(2,3)19-12-17(28(27-19)16-8-5-7-15(23)11-16)13-26-20(29)10-14-6-4-9-18(24)21(14)25/h4-9,11-12H,10,13H2,1-3H3,(H,26,29).
What are the key properties of N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,3-difluorophenyl)acetamide?
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,3-difluorophenyl)acetamide has a molecular weight of 417.89 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,3-difluorophenyl)acetamide is sourced from PubChem (CID 164613052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).