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

C29H30ClN3O2 — CID 19407916

IUPAC4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
SMILESCc1ccccc1Cn1nc(C)c(NC(=O)c2ccc(COc3cc(C)c(Cl)c(C)c3)cc2)c1C
InChIInChI=1S/C29H30ClN3O2/c1-18-8-6-7-9-25(18)16-33-22(5)28(21(4)32-33)31-29(34)24-12-10-23(11-13-24)17-35-26-14-19(2)27(30)20(3)15-26/h6-15H,16-17H2,1-5H3,(H,31,34)
InChIKeySLWCYUPGKIZCOC-UHFFFAOYSA-N
MW488.03 g/mol
LogP6.96
Rot. Bonds7

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

4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide (PubChem CID 19407916) has the molecular formula C29H30ClN3O2 and a molecular weight of 488.03 g/mol. Its IUPAC name is 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
PubChem CID19407916
Molecular FormulaC29H30ClN3O2
Molecular Weight488.03 g/mol
Exact Mass487.20
IUPAC Name4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
SMILESCc1ccccc1Cn1nc(C)c(NC(=O)c2ccc(COc3cc(C)c(Cl)c(C)c3)cc2)c1C
InChIInChI=1S/C29H30ClN3O2/c1-18-8-6-7-9-25(18)16-33-22(5)28(21(4)32-33)31-29(34)24-12-10-23(11-13-24)17-35-26-14-19(2)27(30)20(3)15-26/h6-15H,16-17H2,1-5H3,(H,31,34)
InChIKeySLWCYUPGKIZCOC-UHFFFAOYSA-N
XLogP6.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.03
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19338021
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]benzamide
CID 19407906
4-[(2-chloro-5-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19407907
methyl 2-[[4-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406772
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide
CID 19335565
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3-chlorophenoxy)methyl]benzamide
CID 19335847
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide
CID 19411942
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19407877
4-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19346665
4-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19411936
4-[(4-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19337759
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-[(3-methylphenoxy)methyl]furan-2-carboxamide
CID 19465568

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide?
The IUPAC name of 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide (CID 19407916) is 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide is Cc1ccccc1Cn1nc(C)c(NC(=O)c2ccc(COc3cc(C)c(Cl)c(C)c3)cc2)c1C.
What is the InChIKey of 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide?
The InChIKey is SLWCYUPGKIZCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O2/c1-18-8-6-7-9-25(18)16-33-22(5)28(21(4)32-33)31-29(34)24-12-10-23(11-13-24)17-35-26-14-19(2)27(30)20(3)15-26/h6-15H,16-17H2,1-5H3,(H,31,34).
What are the key properties of 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide?
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide has a molecular weight of 488.03 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 19407916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).