N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2-chloro-6-fluorophenyl)acetamide

C22H22Cl2FN3O — CID 164621110

IUPACN-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2-chloro-6-fluorophenyl)acetamide
SMILESCC(C)(C)c1cc(CNC(=O)Cc2c(F)cccc2Cl)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H22Cl2FN3O/c1-22(2,3)20-11-16(28(27-20)15-7-4-6-14(23)10-15)13-26-21(29)12-17-18(24)8-5-9-19(17)25/h4-11H,12-13H2,1-3H3,(H,26,29)
InChIKeySGUSTOUEYBOQJA-UHFFFAOYSA-N
MW434.34 g/mol
LogP5.47
Rot. Bonds5

About N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2-chloro-6-fluorophenyl)acetamide

N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2-chloro-6-fluorophenyl)acetamide (PubChem CID 164621110) has the molecular formula C22H22Cl2FN3O and a molecular weight of 434.34 g/mol. Its IUPAC name is N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2-chloro-6-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2-chloro-6-fluorophenyl)acetamide
PubChem CID164621110
Molecular FormulaC22H22Cl2FN3O
Molecular Weight434.34 g/mol
Exact Mass433.11
IUPAC NameN-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2-chloro-6-fluorophenyl)acetamide
SMILESCC(C)(C)c1cc(CNC(=O)Cc2c(F)cccc2Cl)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H22Cl2FN3O/c1-22(2,3)20-11-16(28(27-20)15-7-4-6-14(23)10-15)13-26-21(29)12-17-18(24)8-5-9-19(17)25/h4-11H,12-13H2,1-3H3,(H,26,29)
InChIKeySGUSTOUEYBOQJA-UHFFFAOYSA-N
XLogP5.47
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.34
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-chloro-6-fluorophenyl)acetamide?
The IUPAC name of N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2-chloro-6-fluorophenyl)acetamide (CID 164621110) is N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2-chloro-6-fluorophenyl)acetamide.
What is the SMILES notation for N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2-chloro-6-fluorophenyl)acetamide?
The canonical SMILES for N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2-chloro-6-fluorophenyl)acetamide is CC(C)(C)c1cc(CNC(=O)Cc2c(F)cccc2Cl)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2-chloro-6-fluorophenyl)acetamide?
The InChIKey is SGUSTOUEYBOQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FN3O/c1-22(2,3)20-11-16(28(27-20)15-7-4-6-14(23)10-15)13-26-21(29)12-17-18(24)8-5-9-19(17)25/h4-11H,12-13H2,1-3H3,(H,26,29).
What are the key properties of N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2-chloro-6-fluorophenyl)acetamide?
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2-chloro-6-fluorophenyl)acetamide has a molecular weight of 434.34 g/mol, XLogP of 5.47, 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-chloro-6-fluorophenyl)acetamide is sourced from PubChem (CID 164621110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).