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

C27H25BrClN3O2 — CID 19338018

IUPAC4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
SMILESCc1ccc(Cn2nc(C)c(NC(=O)c3ccc(COc4ccc(Br)cc4Cl)cc3)c2C)cc1
InChIInChI=1S/C27H25BrClN3O2/c1-17-4-6-20(7-5-17)15-32-19(3)26(18(2)31-32)30-27(33)22-10-8-21(9-11-22)16-34-25-13-12-23(28)14-24(25)29/h4-14H,15-16H2,1-3H3,(H,30,33)
InChIKeyJGIIEHNMHRUSFA-UHFFFAOYSA-N
MW538.87 g/mol
LogP7.10
Rot. Bonds7

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

4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide (PubChem CID 19338018) has the molecular formula C27H25BrClN3O2 and a molecular weight of 538.87 g/mol. Its IUPAC name is 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
PubChem CID19338018
Molecular FormulaC27H25BrClN3O2
Molecular Weight538.87 g/mol
Exact Mass537.08
IUPAC Name4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
SMILESCc1ccc(Cn2nc(C)c(NC(=O)c3ccc(COc4ccc(Br)cc4Cl)cc3)c2C)cc1
InChIInChI=1S/C27H25BrClN3O2/c1-17-4-6-20(7-5-17)15-32-19(3)26(18(2)31-32)30-27(33)22-10-8-21(9-11-22)16-34-25-13-12-23(28)14-24(25)29/h4-14H,15-16H2,1-3H3,(H,30,33)
InChIKeyJGIIEHNMHRUSFA-UHFFFAOYSA-N
XLogP7.10
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.87
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,4-dichlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19411842
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19338021
4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19337724
5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide
CID 19409760
4-[(2-chloro-5-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19407907
5-[(2,4-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19337889
3-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19338003
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-ethylbenzamide
CID 19338051
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-ethoxybenzamide
CID 19337872
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide
CID 19411942
5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide
CID 19393937
4-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 5075159

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide?
The IUPAC name of 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide (CID 19338018) is 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide is Cc1ccc(Cn2nc(C)c(NC(=O)c3ccc(COc4ccc(Br)cc4Cl)cc3)c2C)cc1.
What is the InChIKey of 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide?
The InChIKey is JGIIEHNMHRUSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrClN3O2/c1-17-4-6-20(7-5-17)15-32-19(3)26(18(2)31-32)30-27(33)22-10-8-21(9-11-22)16-34-25-13-12-23(28)14-24(25)29/h4-14H,15-16H2,1-3H3,(H,30,33).
What are the key properties of 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide?
4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide has a molecular weight of 538.87 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 19338018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).