4-[(2-chloro-5-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide

C28H28ClN3O2 — CID 19407907

IUPAC4-[(2-chloro-5-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
SMILESCc1ccc(Cl)c(OCc2ccc(C(=O)Nc3c(C)nn(Cc4ccccc4C)c3C)cc2)c1
InChIInChI=1S/C28H28ClN3O2/c1-18-9-14-25(29)26(15-18)34-17-22-10-12-23(13-11-22)28(33)30-27-20(3)31-32(21(27)4)16-24-8-6-5-7-19(24)2/h5-15H,16-17H2,1-4H3,(H,30,33)
InChIKeyGSFJMKZAWGESIG-UHFFFAOYSA-N
MW474.00 g/mol
LogP6.65
Rot. Bonds7

About 4-[(2-chloro-5-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide

4-[(2-chloro-5-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide (PubChem CID 19407907) has the molecular formula C28H28ClN3O2 and a molecular weight of 474.00 g/mol. Its IUPAC name is 4-[(2-chloro-5-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name4-[(2-chloro-5-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
PubChem CID19407907
Molecular FormulaC28H28ClN3O2
Molecular Weight474.00 g/mol
Exact Mass473.19
IUPAC Name4-[(2-chloro-5-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
SMILESCc1ccc(Cl)c(OCc2ccc(C(=O)Nc3c(C)nn(Cc4ccccc4C)c3C)cc2)c1
InChIInChI=1S/C28H28ClN3O2/c1-18-9-14-25(29)26(15-18)34-17-22-10-12-23(13-11-22)28(33)30-27-20(3)31-32(21(27)4)16-24-8-6-5-7-19(24)2/h5-15H,16-17H2,1-4H3,(H,30,33)
InChIKeyGSFJMKZAWGESIG-UHFFFAOYSA-N
XLogP6.65
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.00
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19337724
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19407916
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide
CID 19335565
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]benzamide
CID 19407906
methyl 2-[[4-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406772
4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19338018
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide
CID 19411942
4-[(2,4-dichlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19411842
4-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 5075159
methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406765
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19338021
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide
CID 19337742

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide?
The IUPAC name of 4-[(2-chloro-5-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide (CID 19407907) is 4-[(2-chloro-5-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 4-[(2-chloro-5-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 4-[(2-chloro-5-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide is Cc1ccc(Cl)c(OCc2ccc(C(=O)Nc3c(C)nn(Cc4ccccc4C)c3C)cc2)c1.
What is the InChIKey of 4-[(2-chloro-5-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide?
The InChIKey is GSFJMKZAWGESIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O2/c1-18-9-14-25(29)26(15-18)34-17-22-10-12-23(13-11-22)28(33)30-27-20(3)31-32(21(27)4)16-24-8-6-5-7-19(24)2/h5-15H,16-17H2,1-4H3,(H,30,33).
What are the key properties of 4-[(2-chloro-5-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide?
4-[(2-chloro-5-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide has a molecular weight of 474.00 g/mol, XLogP of 6.65, 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-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 19407907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).