N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,4-difluorophenyl)acetamide

C22H22ClF2N3O — CID 164622697

IUPACN-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,4-difluorophenyl)acetamide
SMILESCC(C)(C)c1cc(CNC(=O)Cc2ccc(F)cc2F)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H22ClF2N3O/c1-22(2,3)20-12-18(28(27-20)17-6-4-5-15(23)10-17)13-26-21(29)9-14-7-8-16(24)11-19(14)25/h4-8,10-12H,9,13H2,1-3H3,(H,26,29)
InChIKeyKWGWXCOKBJHTQU-UHFFFAOYSA-N
MW417.89 g/mol
LogP4.96
Rot. Bonds5

About N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,4-difluorophenyl)acetamide

N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,4-difluorophenyl)acetamide (PubChem CID 164622697) 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-(2,4-difluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,4-difluorophenyl)acetamide
PubChem CID164622697
Molecular FormulaC22H22ClF2N3O
Molecular Weight417.89 g/mol
Exact Mass417.14
IUPAC NameN-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,4-difluorophenyl)acetamide
SMILESCC(C)(C)c1cc(CNC(=O)Cc2ccc(F)cc2F)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H22ClF2N3O/c1-22(2,3)20-12-18(28(27-20)17-6-4-5-15(23)10-17)13-26-21(29)9-14-7-8-16(24)11-19(14)25/h4-8,10-12H,9,13H2,1-3H3,(H,26,29)
InChIKeyKWGWXCOKBJHTQU-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-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 164621110
[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methylcarbamic acid
CID 67498571
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea
CID 70816892
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(3,5-difluoro-4-hydroxyphenyl)acetamide
CID 87087896
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[4-[(dimethylamino)methyl]-3-fluorophenyl]propanamide
CID 70817048
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2-fluorophenyl)propanamide
CID 164613178
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
CID 123328677
1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-N-chloromethanamine
CID 89036752
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-chloro-4-(hydroxymethyl)phenyl]urea
CID 70816584
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 25106746
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(5-tert-butyl-2,3-dihydro-1H-inden-2-yl)urea
CID 57334881
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]urea
CID 70816346

Frequently Asked Questions

What is the IUPAC name of N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,4-difluorophenyl)acetamide?
The IUPAC name of N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,4-difluorophenyl)acetamide (CID 164622697) is N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,4-difluorophenyl)acetamide.
What is the SMILES notation for N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,4-difluorophenyl)acetamide?
The canonical SMILES for N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,4-difluorophenyl)acetamide is CC(C)(C)c1cc(CNC(=O)Cc2ccc(F)cc2F)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,4-difluorophenyl)acetamide?
The InChIKey is KWGWXCOKBJHTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N3O/c1-22(2,3)20-12-18(28(27-20)17-6-4-5-15(23)10-17)13-26-21(29)9-14-7-8-16(24)11-19(14)25/h4-8,10-12H,9,13H2,1-3H3,(H,26,29).
What are the key properties of N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,4-difluorophenyl)acetamide?
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,4-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-(2,4-difluorophenyl)acetamide is sourced from PubChem (CID 164622697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).