3-[(3-bromophenoxy)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide

C21H22BrN3O2 — CID 19282192

IUPAC3-[(3-bromophenoxy)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
SMILESCc1nn(C)c(C)c1CNC(=O)c1cccc(COc2cccc(Br)c2)c1
InChIInChI=1S/C21H22BrN3O2/c1-14-20(15(2)25(3)24-14)12-23-21(26)17-7-4-6-16(10-17)13-27-19-9-5-8-18(22)11-19/h4-11H,12-13H2,1-3H3,(H,23,26)
InChIKeyYOAUHMFZEIPJHG-UHFFFAOYSA-N
MW428.33 g/mol
LogP4.31
Rot. Bonds6

About 3-[(3-bromophenoxy)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide

3-[(3-bromophenoxy)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide (PubChem CID 19282192) has the molecular formula C21H22BrN3O2 and a molecular weight of 428.33 g/mol. Its IUPAC name is 3-[(3-bromophenoxy)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[(3-bromophenoxy)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
PubChem CID19282192
Molecular FormulaC21H22BrN3O2
Molecular Weight428.33 g/mol
Exact Mass427.09
IUPAC Name3-[(3-bromophenoxy)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
SMILESCc1nn(C)c(C)c1CNC(=O)c1cccc(COc2cccc(Br)c2)c1
InChIInChI=1S/C21H22BrN3O2/c1-14-20(15(2)25(3)24-14)12-23-21(26)17-7-4-6-16(10-17)13-27-19-9-5-8-18(22)11-19/h4-11H,12-13H2,1-3H3,(H,23,26)
InChIKeyYOAUHMFZEIPJHG-UHFFFAOYSA-N
XLogP4.31
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-bromophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 19393406
3-[(4-bromopyrazol-1-yl)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 19282362
3-[(3-bromophenoxy)methyl]-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 19295448
3-(2,2,3,3-tetrafluoropropoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 19282185
3-bromo-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111951027
[3-(benzylcarbamoyl)phenyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 55478627
1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951680
4-[[3-[(3-bromophenoxy)methyl]benzoyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide
CID 19400443
2-(3-methoxyphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
CID 110731154
N-ethyl-3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111950785
3,5-dimethoxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 19282242
4-amino-3-methoxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 104783069

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenoxy)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide?
The IUPAC name of 3-[(3-bromophenoxy)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide (CID 19282192) is 3-[(3-bromophenoxy)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide.
What is the SMILES notation for 3-[(3-bromophenoxy)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide?
The canonical SMILES for 3-[(3-bromophenoxy)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide is Cc1nn(C)c(C)c1CNC(=O)c1cccc(COc2cccc(Br)c2)c1.
What is the InChIKey of 3-[(3-bromophenoxy)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide?
The InChIKey is YOAUHMFZEIPJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2/c1-14-20(15(2)25(3)24-14)12-23-21(26)17-7-4-6-16(10-17)13-27-19-9-5-8-18(22)11-19/h4-11H,12-13H2,1-3H3,(H,23,26).
What are the key properties of 3-[(3-bromophenoxy)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide?
3-[(3-bromophenoxy)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide has a molecular weight of 428.33 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenoxy)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 19282192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).