N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(2,4-dimethylphenoxy)methyl]benzamide

C26H24BrN3O2 — CID 19404020

IUPACN-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(2,4-dimethylphenoxy)methyl]benzamide
SMILESCc1ccc(OCc2cccc(C(=O)Nc3cnn(Cc4ccc(Br)cc4)c3)c2)c(C)c1
InChIInChI=1S/C26H24BrN3O2/c1-18-6-11-25(19(2)12-18)32-17-21-4-3-5-22(13-21)26(31)29-24-14-28-30(16-24)15-20-7-9-23(27)10-8-20/h3-14,16H,15,17H2,1-2H3,(H,29,31)
InChIKeyDFTJGDUVCUEXAI-UHFFFAOYSA-N
MW490.40 g/mol
LogP6.14
Rot. Bonds7

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

N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(2,4-dimethylphenoxy)methyl]benzamide (PubChem CID 19404020) has the molecular formula C26H24BrN3O2 and a molecular weight of 490.40 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(2,4-dimethylphenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(2,4-dimethylphenoxy)methyl]benzamide
PubChem CID19404020
Molecular FormulaC26H24BrN3O2
Molecular Weight490.40 g/mol
Exact Mass489.11
IUPAC NameN-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(2,4-dimethylphenoxy)methyl]benzamide
SMILESCc1ccc(OCc2cccc(C(=O)Nc3cnn(Cc4ccc(Br)cc4)c3)c2)c(C)c1
InChIInChI=1S/C26H24BrN3O2/c1-18-6-11-25(19(2)12-18)32-17-21-4-3-5-22(13-21)26(31)29-24-14-28-30(16-24)15-20-7-9-23(27)10-8-20/h3-14,16H,15,17H2,1-2H3,(H,29,31)
InChIKeyDFTJGDUVCUEXAI-UHFFFAOYSA-N
XLogP6.14
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.40
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,4-dimethylphenoxy)methyl]-N-[1-(methoxymethyl)pyrazol-4-yl]benzamide
CID 19411053
3-[(4-bromophenoxy)methyl]-N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]benzamide
CID 19403863
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide
CID 19407721
3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19338287
3-[(2-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19400071
3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19336496
3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19395606
3-[(4-ethylphenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19401679
3-[(4-bromophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 4773923
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide
CID 19408820
3-[(4-bromophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19338210
N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(2,4-dimethylphenoxy)methyl]benzamide
CID 19282912

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(2,4-dimethylphenoxy)methyl]benzamide?
The IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(2,4-dimethylphenoxy)methyl]benzamide (CID 19404020) is N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(2,4-dimethylphenoxy)methyl]benzamide.
What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(2,4-dimethylphenoxy)methyl]benzamide?
The canonical SMILES for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(2,4-dimethylphenoxy)methyl]benzamide is Cc1ccc(OCc2cccc(C(=O)Nc3cnn(Cc4ccc(Br)cc4)c3)c2)c(C)c1.
What is the InChIKey of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(2,4-dimethylphenoxy)methyl]benzamide?
The InChIKey is DFTJGDUVCUEXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN3O2/c1-18-6-11-25(19(2)12-18)32-17-21-4-3-5-22(13-21)26(31)29-24-14-28-30(16-24)15-20-7-9-23(27)10-8-20/h3-14,16H,15,17H2,1-2H3,(H,29,31).
What are the key properties of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(2,4-dimethylphenoxy)methyl]benzamide?
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(2,4-dimethylphenoxy)methyl]benzamide has a molecular weight of 490.40 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(2,4-dimethylphenoxy)methyl]benzamide is sourced from PubChem (CID 19404020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).