N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]benzamide

C24H18BrCl2N3O2 — CID 19284353

IUPACN-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]benzamide
SMILESO=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Br)c1ccc(COc2cccc(Cl)c2)cc1
InChIInChI=1S/C24H18BrCl2N3O2/c25-22-14-30(13-16-6-10-19(26)11-7-16)29-23(22)28-24(31)18-8-4-17(5-9-18)15-32-21-3-1-2-20(27)12-21/h1-12,14H,13,15H2,(H,28,29,31)
InChIKeyPKNDLJCEZJLLRN-UHFFFAOYSA-N
MW531.24 g/mol
LogP6.83
Rot. Bonds7

About N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]benzamide

N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]benzamide (PubChem CID 19284353) has the molecular formula C24H18BrCl2N3O2 and a molecular weight of 531.24 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]benzamide
PubChem CID19284353
Molecular FormulaC24H18BrCl2N3O2
Molecular Weight531.24 g/mol
Exact Mass529.00
IUPAC NameN-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]benzamide
SMILESO=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Br)c1ccc(COc2cccc(Cl)c2)cc1
InChIInChI=1S/C24H18BrCl2N3O2/c25-22-14-30(13-16-6-10-19(26)11-7-16)29-23(22)28-24(31)18-8-4-17(5-9-18)15-32-21-3-1-2-20(27)12-21/h1-12,14H,13,15H2,(H,28,29,31)
InChIKeyPKNDLJCEZJLLRN-UHFFFAOYSA-N
XLogP6.83
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.24
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzyl-4-chloropyrazol-3-yl)-4-[(3-chlorophenoxy)methyl]benzamide
CID 19400752
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzamide
CID 19284352
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]benzamide
CID 19394542
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-methoxyphenoxy)methyl]benzamide
CID 19392792
N-(1-benzylpyrazol-3-yl)-4-[(3-chlorophenoxy)methyl]benzamide
CID 19286274
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide
CID 19345139
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzamide
CID 11154069
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19284185
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dichlorophenoxy)methyl]benzamide
CID 19287286
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide
CID 19287342
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide
CID 19345156
4-[(3-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19285169

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]benzamide?
The IUPAC name of N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]benzamide (CID 19284353) is N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]benzamide.
What is the SMILES notation for N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]benzamide?
The canonical SMILES for N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]benzamide is O=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Br)c1ccc(COc2cccc(Cl)c2)cc1.
What is the InChIKey of N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]benzamide?
The InChIKey is PKNDLJCEZJLLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrCl2N3O2/c25-22-14-30(13-16-6-10-19(26)11-7-16)29-23(22)28-24(31)18-8-4-17(5-9-18)15-32-21-3-1-2-20(27)12-21/h1-12,14H,13,15H2,(H,28,29,31).
What are the key properties of N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]benzamide?
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]benzamide has a molecular weight of 531.24 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]benzamide is sourced from PubChem (CID 19284353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).