N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(4-chlorophenoxy)methyl]-N-methylbenzamide

C21H21BrClN3O2 — CID 19460406

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(4-chlorophenoxy)methyl]-N-methylbenzamide
SMILESCCn1ncc(Br)c1CN(C)C(=O)c1ccc(COc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H21BrClN3O2/c1-3-26-20(19(22)12-24-26)13-25(2)21(27)16-6-4-15(5-7-16)14-28-18-10-8-17(23)9-11-18/h4-12H,3,13-14H2,1-2H3
InChIKeyWJECBPVGSFDGLE-UHFFFAOYSA-N
MW462.78 g/mol
LogP5.17
Rot. Bonds7

About N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(4-chlorophenoxy)methyl]-N-methylbenzamide

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(4-chlorophenoxy)methyl]-N-methylbenzamide (PubChem CID 19460406) has the molecular formula C21H21BrClN3O2 and a molecular weight of 462.78 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(4-chlorophenoxy)methyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(4-chlorophenoxy)methyl]-N-methylbenzamide
PubChem CID19460406
Molecular FormulaC21H21BrClN3O2
Molecular Weight462.78 g/mol
Exact Mass461.05
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(4-chlorophenoxy)methyl]-N-methylbenzamide
SMILESCCn1ncc(Br)c1CN(C)C(=O)c1ccc(COc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H21BrClN3O2/c1-3-26-20(19(22)12-24-26)13-25(2)21(27)16-6-4-15(5-7-16)14-28-18-10-8-17(23)9-11-18/h4-12H,3,13-14H2,1-2H3
InChIKeyWJECBPVGSFDGLE-UHFFFAOYSA-N
XLogP5.17
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.78
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylbenzamide
CID 19460385
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,5-dimethyl-1,2-oxazole-3-carboxamide
CID 19443817
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-dichlorophenoxy)methyl]-N-methylbenzamide
CID 19464554
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methylbenzamide
CID 19458527
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(4-chlorophenoxy)methyl]benzamide
CID 19296860
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-5-[(4-chlorophenoxy)methyl]-N-methylfuran-2-carboxamide
CID 19458444
4-[(4-chlorophenoxy)methyl]-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 19458304
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[(4-chlorophenoxy)methyl]-4-methoxy-N-methylbenzamide
CID 19460820
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 19460413
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-methoxy-N-methylbenzamide
CID 19460813
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,3-dichlorophenoxy)methyl]-N-methylbenzamide
CID 19460398

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(4-chlorophenoxy)methyl]-N-methylbenzamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(4-chlorophenoxy)methyl]-N-methylbenzamide (CID 19460406) is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(4-chlorophenoxy)methyl]-N-methylbenzamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(4-chlorophenoxy)methyl]-N-methylbenzamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(4-chlorophenoxy)methyl]-N-methylbenzamide is CCn1ncc(Br)c1CN(C)C(=O)c1ccc(COc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(4-chlorophenoxy)methyl]-N-methylbenzamide?
The InChIKey is WJECBPVGSFDGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClN3O2/c1-3-26-20(19(22)12-24-26)13-25(2)21(27)16-6-4-15(5-7-16)14-28-18-10-8-17(23)9-11-18/h4-12H,3,13-14H2,1-2H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(4-chlorophenoxy)methyl]-N-methylbenzamide?
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(4-chlorophenoxy)methyl]-N-methylbenzamide has a molecular weight of 462.78 g/mol, XLogP of 5.17, 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]-4-[(4-chlorophenoxy)methyl]-N-methylbenzamide is sourced from PubChem (CID 19460406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).