3-bromo-N-[3-(2-ethylpyrazol-3-yl)-4-(2-methoxyethoxy)phenyl]benzamide

C21H22BrN3O3 — CID 129206030

IUPAC3-bromo-N-[3-(2-ethylpyrazol-3-yl)-4-(2-methoxyethoxy)phenyl]benzamide
SMILESCCn1nccc1-c1cc(NC(=O)c2cccc(Br)c2)ccc1OCCOC
InChIInChI=1S/C21H22BrN3O3/c1-3-25-19(9-10-23-25)18-14-17(7-8-20(18)28-12-11-27-2)24-21(26)15-5-4-6-16(22)13-15/h4-10,13-14H,3,11-12H2,1-2H3,(H,24,26)
InChIKeyWKQKSTKJYLLMRL-UHFFFAOYSA-N
MW444.33 g/mol
LogP4.61
Rot. Bonds8

About 3-bromo-N-[3-(2-ethylpyrazol-3-yl)-4-(2-methoxyethoxy)phenyl]benzamide

3-bromo-N-[3-(2-ethylpyrazol-3-yl)-4-(2-methoxyethoxy)phenyl]benzamide (PubChem CID 129206030) has the molecular formula C21H22BrN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is 3-bromo-N-[3-(2-ethylpyrazol-3-yl)-4-(2-methoxyethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[3-(2-ethylpyrazol-3-yl)-4-(2-methoxyethoxy)phenyl]benzamide
PubChem CID129206030
Molecular FormulaC21H22BrN3O3
Molecular Weight444.33 g/mol
Exact Mass443.08
IUPAC Name3-bromo-N-[3-(2-ethylpyrazol-3-yl)-4-(2-methoxyethoxy)phenyl]benzamide
SMILESCCn1nccc1-c1cc(NC(=O)c2cccc(Br)c2)ccc1OCCOC
InChIInChI=1S/C21H22BrN3O3/c1-3-25-19(9-10-23-25)18-14-17(7-8-20(18)28-12-11-27-2)24-21(26)15-5-4-6-16(22)13-15/h4-10,13-14H,3,11-12H2,1-2H3,(H,24,26)
InChIKeyWKQKSTKJYLLMRL-UHFFFAOYSA-N
XLogP4.61
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 24889856
3-bromo-4-(2-methoxyethoxy)-N-[3-(propylcarbamoyl)phenyl]benzamide
CID 17222743
3-bromo-N-(4-bromo-3-methoxyphenyl)benzamide
CID 79421204
N-(3-benzamidophenyl)-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17234914
N-[4-[2-(butan-2-ylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide
CID 91320016
N-(3-acetamido-4-methoxyphenyl)-3-bromobenzamide
CID 35346015
N-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 66928410
N-[4-[2-(2-aminoethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide
CID 71157866
3-bromo-N-[3-(tert-butylcarbamoyl)phenyl]-4-(2-methoxyethoxy)benzamide
CID 28639507
3-bromo-N-[3-(dimethylcarbamoyl)phenyl]-4-(2-methoxyethoxy)benzamide
CID 17231899
5-bromo-2-(2-methoxyethoxy)-N-[4-[(3-methylbenzoyl)amino]phenyl]benzamide
CID 17252356
3-bromo-N-[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]benzamide
CID 28667412

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(2-ethylpyrazol-3-yl)-4-(2-methoxyethoxy)phenyl]benzamide?
The IUPAC name of 3-bromo-N-[3-(2-ethylpyrazol-3-yl)-4-(2-methoxyethoxy)phenyl]benzamide (CID 129206030) is 3-bromo-N-[3-(2-ethylpyrazol-3-yl)-4-(2-methoxyethoxy)phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[3-(2-ethylpyrazol-3-yl)-4-(2-methoxyethoxy)phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[3-(2-ethylpyrazol-3-yl)-4-(2-methoxyethoxy)phenyl]benzamide is CCn1nccc1-c1cc(NC(=O)c2cccc(Br)c2)ccc1OCCOC.
What is the InChIKey of 3-bromo-N-[3-(2-ethylpyrazol-3-yl)-4-(2-methoxyethoxy)phenyl]benzamide?
The InChIKey is WKQKSTKJYLLMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O3/c1-3-25-19(9-10-23-25)18-14-17(7-8-20(18)28-12-11-27-2)24-21(26)15-5-4-6-16(22)13-15/h4-10,13-14H,3,11-12H2,1-2H3,(H,24,26).
What are the key properties of 3-bromo-N-[3-(2-ethylpyrazol-3-yl)-4-(2-methoxyethoxy)phenyl]benzamide?
3-bromo-N-[3-(2-ethylpyrazol-3-yl)-4-(2-methoxyethoxy)phenyl]benzamide has a molecular weight of 444.33 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-(2-ethylpyrazol-3-yl)-4-(2-methoxyethoxy)phenyl]benzamide is sourced from PubChem (CID 129206030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).