4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide

C27H24Cl3N3O2 — CID 19337724

IUPAC4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
SMILESCc1ccc(Cl)c(OCc2ccc(C(=O)Nc3c(C)nn(Cc4c(Cl)cccc4Cl)c3C)cc2)c1
InChIInChI=1S/C27H24Cl3N3O2/c1-16-7-12-24(30)25(13-16)35-15-19-8-10-20(11-9-19)27(34)31-26-17(2)32-33(18(26)3)14-21-22(28)5-4-6-23(21)29/h4-13H,14-15H2,1-3H3,(H,31,34)
InChIKeyIRUBLQOKSXELHV-UHFFFAOYSA-N
MW528.87 g/mol
LogP7.65
Rot. Bonds7

About 4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide

4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide (PubChem CID 19337724) has the molecular formula C27H24Cl3N3O2 and a molecular weight of 528.87 g/mol. Its IUPAC name is 4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide.

Molecular Properties

Compound Name4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
PubChem CID19337724
Molecular FormulaC27H24Cl3N3O2
Molecular Weight528.87 g/mol
Exact Mass527.09
IUPAC Name4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
SMILESCc1ccc(Cl)c(OCc2ccc(C(=O)Nc3c(C)nn(Cc4c(Cl)cccc4Cl)c3C)cc2)c1
InChIInChI=1S/C27H24Cl3N3O2/c1-16-7-12-24(30)25(13-16)35-15-19-8-10-20(11-9-19)27(34)31-26-17(2)32-33(18(26)3)14-21-22(28)5-4-6-23(21)29/h4-13H,14-15H2,1-3H3,(H,31,34)
InChIKeyIRUBLQOKSXELHV-UHFFFAOYSA-N
XLogP7.65
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.87
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-chloro-5-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19407907
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide
CID 19337742
4-[(4-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19337759
4-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 5075159
4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19338018
4-[(2,4-dichlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19411842
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide
CID 19411942
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19337732
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide
CID 19337761
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(2,4-difluorophenoxy)methyl]benzamide
CID 19337736
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19338021
4-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19411936

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
The IUPAC name of 4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide (CID 19337724) is 4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide.
What is the SMILES notation for 4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
The canonical SMILES for 4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide is Cc1ccc(Cl)c(OCc2ccc(C(=O)Nc3c(C)nn(Cc4c(Cl)cccc4Cl)c3C)cc2)c1.
What is the InChIKey of 4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
The InChIKey is IRUBLQOKSXELHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl3N3O2/c1-16-7-12-24(30)25(13-16)35-15-19-8-10-20(11-9-19)27(34)31-26-17(2)32-33(18(26)3)14-21-22(28)5-4-6-23(21)29/h4-13H,14-15H2,1-3H3,(H,31,34).
What are the key properties of 4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide has a molecular weight of 528.87 g/mol, XLogP of 7.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide is sourced from PubChem (CID 19337724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).