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

C26H22Cl3N3O2 — CID 19335979

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cccc(COc2cccc(Cl)c2)c1
InChIInChI=1S/C26H22Cl3N3O2/c1-16-25(17(2)32(31-16)14-22-23(28)10-5-11-24(22)29)30-26(33)19-7-3-6-18(12-19)15-34-21-9-4-8-20(27)13-21/h3-13H,14-15H2,1-2H3,(H,30,33)
InChIKeyBAAQEZVRWMHJES-UHFFFAOYSA-N
MW514.84 g/mol
LogP7.34
Rot. Bonds7

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

3-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide (PubChem CID 19335979) has the molecular formula C26H22Cl3N3O2 and a molecular weight of 514.84 g/mol. Its IUPAC name is 3-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
PubChem CID19335979
Molecular FormulaC26H22Cl3N3O2
Molecular Weight514.84 g/mol
Exact Mass513.08
IUPAC Name3-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cccc(COc2cccc(Cl)c2)c1
InChIInChI=1S/C26H22Cl3N3O2/c1-16-25(17(2)32(31-16)14-22-23(28)10-5-11-24(22)29)30-26(33)19-7-3-6-18(12-19)15-34-21-9-4-8-20(27)13-21/h3-13H,14-15H2,1-2H3,(H,30,33)
InChIKeyBAAQEZVRWMHJES-UHFFFAOYSA-N
XLogP7.34
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.84
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
The IUPAC name of 3-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide (CID 19335979) is 3-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide.
What is the SMILES notation for 3-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
The canonical SMILES for 3-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide is Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cccc(COc2cccc(Cl)c2)c1.
What is the InChIKey of 3-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
The InChIKey is BAAQEZVRWMHJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl3N3O2/c1-16-25(17(2)32(31-16)14-22-23(28)10-5-11-24(22)29)30-26(33)19-7-3-6-18(12-19)15-34-21-9-4-8-20(27)13-21/h3-13H,14-15H2,1-2H3,(H,30,33).
What are the key properties of 3-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
3-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide has a molecular weight of 514.84 g/mol, XLogP of 7.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide is sourced from PubChem (CID 19335979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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