N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2-bromophenoxy)methyl]-N-methylbenzamide

C21H21Br2N3O2 — CID 19460297

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2-bromophenoxy)methyl]-N-methylbenzamide
SMILESCCn1ncc(Br)c1CN(C)C(=O)c1cccc(COc2ccccc2Br)c1
InChIInChI=1S/C21H21Br2N3O2/c1-3-26-19(18(23)12-24-26)13-25(2)21(27)16-8-6-7-15(11-16)14-28-20-10-5-4-9-17(20)22/h4-12H,3,13-14H2,1-2H3
InChIKeyRKVVOFMUCGUIOP-UHFFFAOYSA-N
MW507.23 g/mol
LogP5.28
Rot. Bonds7

About N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2-bromophenoxy)methyl]-N-methylbenzamide

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2-bromophenoxy)methyl]-N-methylbenzamide (PubChem CID 19460297) has the molecular formula C21H21Br2N3O2 and a molecular weight of 507.23 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2-bromophenoxy)methyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2-bromophenoxy)methyl]-N-methylbenzamide
PubChem CID19460297
Molecular FormulaC21H21Br2N3O2
Molecular Weight507.23 g/mol
Exact Mass505.00
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2-bromophenoxy)methyl]-N-methylbenzamide
SMILESCCn1ncc(Br)c1CN(C)C(=O)c1cccc(COc2ccccc2Br)c1
InChIInChI=1S/C21H21Br2N3O2/c1-3-26-19(18(23)12-24-26)13-25(2)21(27)16-8-6-7-15(11-16)14-28-20-10-5-4-9-17(20)22/h4-12H,3,13-14H2,1-2H3
InChIKeyRKVVOFMUCGUIOP-UHFFFAOYSA-N
XLogP5.28
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.23
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,3-dichlorophenoxy)methyl]-N-methylbenzamide
CID 19460398
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(2-bromophenoxy)methyl]-N-methylbenzamide
CID 19458380
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(2,4-difluorophenoxy)methyl]-N-methylbenzamide
CID 19458530
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 19460413
4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylbenzamide
CID 19460385
3-[(3-bromophenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19454293
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-ethyl-N-methylbenzamide
CID 19460410
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(4-chlorophenoxy)methyl]-N-methylbenzamide
CID 19460406
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,4-dichlorophenoxy)methyl]benzamide
CID 19323046
3-[(2-bromophenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 19290622
3-[(4-chlorophenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19454276
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2-methoxyphenoxy)methyl]-N-methylbenzamide
CID 19453949

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2-bromophenoxy)methyl]-N-methylbenzamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2-bromophenoxy)methyl]-N-methylbenzamide (CID 19460297) is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2-bromophenoxy)methyl]-N-methylbenzamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2-bromophenoxy)methyl]-N-methylbenzamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2-bromophenoxy)methyl]-N-methylbenzamide is CCn1ncc(Br)c1CN(C)C(=O)c1cccc(COc2ccccc2Br)c1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2-bromophenoxy)methyl]-N-methylbenzamide?
The InChIKey is RKVVOFMUCGUIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Br2N3O2/c1-3-26-19(18(23)12-24-26)13-25(2)21(27)16-8-6-7-15(11-16)14-28-20-10-5-4-9-17(20)22/h4-12H,3,13-14H2,1-2H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2-bromophenoxy)methyl]-N-methylbenzamide?
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2-bromophenoxy)methyl]-N-methylbenzamide has a molecular weight of 507.23 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 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-[(2-bromophenoxy)methyl]-N-methylbenzamide is sourced from PubChem (CID 19460297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).