N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-tert-butylphenoxy)methyl]benzamide

C24H28BrN3O2 — CID 19323155

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-tert-butylphenoxy)methyl]benzamide
SMILESCCn1ncc(Br)c1CNC(=O)c1cccc(COc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C24H28BrN3O2/c1-5-28-22(21(25)14-27-28)15-26-23(29)18-8-6-7-17(13-18)16-30-20-11-9-19(10-12-20)24(2,3)4/h6-14H,5,15-16H2,1-4H3,(H,26,29)
InChIKeyBSBXOMXBYHSPGI-UHFFFAOYSA-N
MW470.41 g/mol
LogP5.47
Rot. Bonds7

About N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-tert-butylphenoxy)methyl]benzamide

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-tert-butylphenoxy)methyl]benzamide (PubChem CID 19323155) has the molecular formula C24H28BrN3O2 and a molecular weight of 470.41 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-tert-butylphenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-tert-butylphenoxy)methyl]benzamide
PubChem CID19323155
Molecular FormulaC24H28BrN3O2
Molecular Weight470.41 g/mol
Exact Mass469.14
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-tert-butylphenoxy)methyl]benzamide
SMILESCCn1ncc(Br)c1CNC(=O)c1cccc(COc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C24H28BrN3O2/c1-5-28-22(21(25)14-27-28)15-26-23(29)18-8-6-7-17(13-18)16-30-20-11-9-19(10-12-20)24(2,3)4/h6-14H,5,15-16H2,1-4H3,(H,26,29)
InChIKeyBSBXOMXBYHSPGI-UHFFFAOYSA-N
XLogP5.47
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.41
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-nitrophenoxy)methyl]benzamide
CID 19323103
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,4-dichlorophenoxy)methyl]benzamide
CID 19323046
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19323105
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[(3-chlorophenoxy)methyl]benzamide
CID 19296674
N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(4-tert-butylphenoxy)methyl]benzamide
CID 19282948
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide
CID 19323062
N-[(2-ethylpyrazol-3-yl)methyl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 19294521
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[(2,3-dichlorophenoxy)methyl]benzamide
CID 19296844
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-phenylbenzamide
CID 19323151
3-[(4-tert-butylphenoxy)methyl]-N-[3-(dimethylamino)propyl]benzamide
CID 19578403
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 19323020
N-[(1-ethylpyrazol-4-yl)methyl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 19290598

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-tert-butylphenoxy)methyl]benzamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-tert-butylphenoxy)methyl]benzamide (CID 19323155) is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-tert-butylphenoxy)methyl]benzamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-tert-butylphenoxy)methyl]benzamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-tert-butylphenoxy)methyl]benzamide is CCn1ncc(Br)c1CNC(=O)c1cccc(COc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-tert-butylphenoxy)methyl]benzamide?
The InChIKey is BSBXOMXBYHSPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O2/c1-5-28-22(21(25)14-27-28)15-26-23(29)18-8-6-7-17(13-18)16-30-20-11-9-19(10-12-20)24(2,3)4/h6-14H,5,15-16H2,1-4H3,(H,26,29).
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-tert-butylphenoxy)methyl]benzamide?
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-tert-butylphenoxy)methyl]benzamide has a molecular weight of 470.41 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-tert-butylphenoxy)methyl]benzamide is sourced from PubChem (CID 19323155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).