3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide

C25H20Cl3N3O2 — CID 19395606

IUPAC3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide
SMILESCc1cc(Cl)ccc1OCc1cccc(C(=O)Nc2cnn(Cc3c(Cl)cccc3Cl)c2)c1
InChIInChI=1S/C25H20Cl3N3O2/c1-16-10-19(26)8-9-24(16)33-15-17-4-2-5-18(11-17)25(32)30-20-12-29-31(13-20)14-21-22(27)6-3-7-23(21)28/h2-13H,14-15H2,1H3,(H,30,32)
InChIKeyXPQPJZUCVCKLNX-UHFFFAOYSA-N
MW500.81 g/mol
LogP7.03
Rot. Bonds7

About 3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide

3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide (PubChem CID 19395606) has the molecular formula C25H20Cl3N3O2 and a molecular weight of 500.81 g/mol. Its IUPAC name is 3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide
PubChem CID19395606
Molecular FormulaC25H20Cl3N3O2
Molecular Weight500.81 g/mol
Exact Mass499.06
IUPAC Name3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide
SMILESCc1cc(Cl)ccc1OCc1cccc(C(=O)Nc2cnn(Cc3c(Cl)cccc3Cl)c2)c1
InChIInChI=1S/C25H20Cl3N3O2/c1-16-10-19(26)8-9-24(16)33-15-17-4-2-5-18(11-17)25(32)30-20-12-29-31(13-20)14-21-22(27)6-3-7-23(21)28/h2-13H,14-15H2,1H3,(H,30,32)
InChIKeyXPQPJZUCVCKLNX-UHFFFAOYSA-N
XLogP7.03
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.81
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19338287
3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19336496
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-chloro-2-methylphenoxy)methyl]benzamide
CID 19336058
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide
CID 19407721
3-[(2-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19400071
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide
CID 19410495
3-[(2,4-dichlorophenoxy)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide
CID 19340300
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(2,4-dimethylphenoxy)methyl]benzamide
CID 19404020
3-[(2,4-dichlorophenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19399869
3-[(2,3-dichlorophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19346434
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(2,4-difluorophenoxy)methyl]benzamide
CID 19407715
3-[(2,4-dimethylphenoxy)methyl]-N-[1-(methoxymethyl)pyrazol-4-yl]benzamide
CID 19411053

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide?
The IUPAC name of 3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide (CID 19395606) is 3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide is Cc1cc(Cl)ccc1OCc1cccc(C(=O)Nc2cnn(Cc3c(Cl)cccc3Cl)c2)c1.
What is the InChIKey of 3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide?
The InChIKey is XPQPJZUCVCKLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl3N3O2/c1-16-10-19(26)8-9-24(16)33-15-17-4-2-5-18(11-17)25(32)30-20-12-29-31(13-20)14-21-22(27)6-3-7-23(21)28/h2-13H,14-15H2,1H3,(H,30,32).
What are the key properties of 3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide?
3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide has a molecular weight of 500.81 g/mol, XLogP of 7.03, 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-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 19395606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).