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

C28H28ClN3O2 — CID 19338003

IUPAC3-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
SMILESCc1ccc(Cn2nc(C)c(NC(=O)c3cccc(COc4ccc(Cl)cc4C)c3)c2C)cc1
InChIInChI=1S/C28H28ClN3O2/c1-18-8-10-22(11-9-18)16-32-21(4)27(20(3)31-32)30-28(33)24-7-5-6-23(15-24)17-34-26-13-12-25(29)14-19(26)2/h5-15H,16-17H2,1-4H3,(H,30,33)
InChIKeyIKJWAZCURMLQHD-UHFFFAOYSA-N
MW474.00 g/mol
LogP6.65
Rot. Bonds7

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

3-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide (PubChem CID 19338003) has the molecular formula C28H28ClN3O2 and a molecular weight of 474.00 g/mol. Its IUPAC name is 3-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
PubChem CID19338003
Molecular FormulaC28H28ClN3O2
Molecular Weight474.00 g/mol
Exact Mass473.19
IUPAC Name3-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
SMILESCc1ccc(Cn2nc(C)c(NC(=O)c3cccc(COc4ccc(Cl)cc4C)c3)c2C)cc1
InChIInChI=1S/C28H28ClN3O2/c1-18-8-10-22(11-9-18)16-32-21(4)27(20(3)31-32)30-28(33)24-7-5-6-23(15-24)17-34-26-13-12-25(29)14-19(26)2/h5-15H,16-17H2,1-4H3,(H,30,33)
InChIKeyIKJWAZCURMLQHD-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

3-[(4-chloro-2-methylphenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 19393502
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide
CID 19337742
3-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19341138
3-[(2,4-difluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19346642
3-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19411839
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
CID 19409698
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(2,4-difluorophenoxy)methyl]benzamide
CID 19337736
3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19396109
3-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19335979
4-[(2,4-dichlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19411842
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(2,4-difluorophenoxy)methyl]benzamide
CID 19335561
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide
CID 19411816

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide?
The IUPAC name of 3-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide (CID 19338003) is 3-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 3-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide is Cc1ccc(Cn2nc(C)c(NC(=O)c3cccc(COc4ccc(Cl)cc4C)c3)c2C)cc1.
What is the InChIKey of 3-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide?
The InChIKey is IKJWAZCURMLQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O2/c1-18-8-10-22(11-9-18)16-32-21(4)27(20(3)31-32)30-28(33)24-7-5-6-23(15-24)17-34-26-13-12-25(29)14-19(26)2/h5-15H,16-17H2,1-4H3,(H,30,33).
What are the key properties of 3-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide?
3-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-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 3-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 19338003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).