N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(2,4-dimethylphenoxy)methyl]benzamide

C21H22BrN3O2 — CID 19282912

IUPACN-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(2,4-dimethylphenoxy)methyl]benzamide
SMILESCc1ccc(OCc2cccc(C(=O)NCCn3cc(Br)cn3)c2)c(C)c1
InChIInChI=1S/C21H22BrN3O2/c1-15-6-7-20(16(2)10-15)27-14-17-4-3-5-18(11-17)21(26)23-8-9-25-13-19(22)12-24-25/h3-7,10-13H,8-9,14H2,1-2H3,(H,23,26)
InChIKeyAOQZZKRXAXPPEU-UHFFFAOYSA-N
MW428.33 g/mol
LogP4.27
Rot. Bonds7

About N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(2,4-dimethylphenoxy)methyl]benzamide

N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(2,4-dimethylphenoxy)methyl]benzamide (PubChem CID 19282912) has the molecular formula C21H22BrN3O2 and a molecular weight of 428.33 g/mol. Its IUPAC name is N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(2,4-dimethylphenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(2,4-dimethylphenoxy)methyl]benzamide
PubChem CID19282912
Molecular FormulaC21H22BrN3O2
Molecular Weight428.33 g/mol
Exact Mass427.09
IUPAC NameN-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(2,4-dimethylphenoxy)methyl]benzamide
SMILESCc1ccc(OCc2cccc(C(=O)NCCn3cc(Br)cn3)c2)c(C)c1
InChIInChI=1S/C21H22BrN3O2/c1-15-6-7-20(16(2)10-15)27-14-17-4-3-5-18(11-17)21(26)23-8-9-25-13-19(22)12-24-25/h3-7,10-13H,8-9,14H2,1-2H3,(H,23,26)
InChIKeyAOQZZKRXAXPPEU-UHFFFAOYSA-N
XLogP4.27
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide
CID 19282819
N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(4-tert-butylphenoxy)methyl]benzamide
CID 19282948
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(2,4-dimethylphenoxy)methyl]benzamide
CID 19404020
N-[3-(4-bromopyrazol-1-yl)propyl]-3-[(2,4-dichlorophenoxy)methyl]benzamide
CID 19297491
3-[(2,4-dimethylphenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 19292623
3-[(2,4-dimethylphenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
CID 19323834
3-[(2,4-dimethylphenoxy)methyl]-N-[1-(methoxymethyl)pyrazol-4-yl]benzamide
CID 19411053
3-[(2,4-dimethylphenoxy)methyl]-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19330904
3-[(4-bromophenoxy)methyl]-N-[2-(4-chloropyrazol-1-yl)ethyl]benzamide
CID 19283361
3-[(2,5-dimethylphenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 19290692
3-[(2,4-dimethylphenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide
CID 19295755
N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19282878

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(2,4-dimethylphenoxy)methyl]benzamide?
The IUPAC name of N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(2,4-dimethylphenoxy)methyl]benzamide (CID 19282912) is N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(2,4-dimethylphenoxy)methyl]benzamide.
What is the SMILES notation for N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(2,4-dimethylphenoxy)methyl]benzamide?
The canonical SMILES for N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(2,4-dimethylphenoxy)methyl]benzamide is Cc1ccc(OCc2cccc(C(=O)NCCn3cc(Br)cn3)c2)c(C)c1.
What is the InChIKey of N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(2,4-dimethylphenoxy)methyl]benzamide?
The InChIKey is AOQZZKRXAXPPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2/c1-15-6-7-20(16(2)10-15)27-14-17-4-3-5-18(11-17)21(26)23-8-9-25-13-19(22)12-24-25/h3-7,10-13H,8-9,14H2,1-2H3,(H,23,26).
What are the key properties of N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(2,4-dimethylphenoxy)methyl]benzamide?
N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(2,4-dimethylphenoxy)methyl]benzamide has a molecular weight of 428.33 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(2,4-dimethylphenoxy)methyl]benzamide is sourced from PubChem (CID 19282912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).