N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-2-phenylacetamide

C21H22BrN3O — CID 46087859

IUPACN-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-2-phenylacetamide
SMILESCC(C)(C)c1cc(NC(=O)Cc2ccccc2)n(-c2ccc(Br)cc2)n1
InChIInChI=1S/C21H22BrN3O/c1-21(2,3)18-14-19(23-20(26)13-15-7-5-4-6-8-15)25(24-18)17-11-9-16(22)10-12-17/h4-12,14H,13H2,1-3H3,(H,23,26)
InChIKeyYTEOPZCOBYODKN-UHFFFAOYSA-N
MW412.33 g/mol
LogP5.11
Rot. Bonds4

About N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-2-phenylacetamide

N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-2-phenylacetamide (PubChem CID 46087859) has the molecular formula C21H22BrN3O and a molecular weight of 412.33 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-2-phenylacetamide
PubChem CID46087859
Molecular FormulaC21H22BrN3O
Molecular Weight412.33 g/mol
Exact Mass411.09
IUPAC NameN-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-2-phenylacetamide
SMILESCC(C)(C)c1cc(NC(=O)Cc2ccccc2)n(-c2ccc(Br)cc2)n1
InChIInChI=1S/C21H22BrN3O/c1-21(2,3)18-14-19(23-20(26)13-15-7-5-4-6-8-15)25(24-18)17-11-9-16(22)10-12-17/h4-12,14H,13H2,1-3H3,(H,23,26)
InChIKeyYTEOPZCOBYODKN-UHFFFAOYSA-N
XLogP5.11
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.33
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-(3-methylphenyl)acetamide
CID 67091317
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-phenyl-N-propylacetamide
CID 42733309
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-phenylsulfanylacetamide
CID 4259022
N-benzyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 42734696
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-phenylacetamide
CID 42731321
3-amino-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]propanamide
CID 119293994
2-[benzyl(dimethylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 42740945
N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]propanamide
CID 1060840
N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide
CID 42740947
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide
CID 16613947
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-chloro-2,2-dimethylpropanamide
CID 42730449
N-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-2-(4-pyridin-4-yloxyphenyl)acetamide
CID 118194934

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-2-phenylacetamide?
The IUPAC name of N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-2-phenylacetamide (CID 46087859) is N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-2-phenylacetamide.
What is the SMILES notation for N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-2-phenylacetamide?
The canonical SMILES for N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-2-phenylacetamide is CC(C)(C)c1cc(NC(=O)Cc2ccccc2)n(-c2ccc(Br)cc2)n1.
What is the InChIKey of N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-2-phenylacetamide?
The InChIKey is YTEOPZCOBYODKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O/c1-21(2,3)18-14-19(23-20(26)13-15-7-5-4-6-8-15)25(24-18)17-11-9-16(22)10-12-17/h4-12,14H,13H2,1-3H3,(H,23,26).
What are the key properties of N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-2-phenylacetamide?
N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-2-phenylacetamide has a molecular weight of 412.33 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-2-phenylacetamide is sourced from PubChem (CID 46087859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).