N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[(4-chloro-2-methylphenoxy)methyl]benzamide

C21H21Cl2N3O2 — CID 19332939

IUPACN-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[(4-chloro-2-methylphenoxy)methyl]benzamide
SMILESCCn1cc(Cl)c(CNC(=O)c2cccc(COc3ccc(Cl)cc3C)c2)n1
InChIInChI=1S/C21H21Cl2N3O2/c1-3-26-12-18(23)19(25-26)11-24-21(27)16-6-4-5-15(10-16)13-28-20-8-7-17(22)9-14(20)2/h4-10,12H,3,11,13H2,1-2H3,(H,24,27)
InChIKeyXDTQHTFEYIWBPK-UHFFFAOYSA-N
MW418.32 g/mol
LogP5.03
Rot. Bonds7

About N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[(4-chloro-2-methylphenoxy)methyl]benzamide

N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[(4-chloro-2-methylphenoxy)methyl]benzamide (PubChem CID 19332939) has the molecular formula C21H21Cl2N3O2 and a molecular weight of 418.32 g/mol. Its IUPAC name is N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[(4-chloro-2-methylphenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[(4-chloro-2-methylphenoxy)methyl]benzamide
PubChem CID19332939
Molecular FormulaC21H21Cl2N3O2
Molecular Weight418.32 g/mol
Exact Mass417.10
IUPAC NameN-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[(4-chloro-2-methylphenoxy)methyl]benzamide
SMILESCCn1cc(Cl)c(CNC(=O)c2cccc(COc3ccc(Cl)cc3C)c2)n1
InChIInChI=1S/C21H21Cl2N3O2/c1-3-26-12-18(23)19(25-26)11-24-21(27)16-6-4-5-15(10-16)13-28-20-8-7-17(22)9-14(20)2/h4-10,12H,3,11,13H2,1-2H3,(H,24,27)
InChIKeyXDTQHTFEYIWBPK-UHFFFAOYSA-N
XLogP5.03
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.32
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-chloro-2-methylphenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]benzamide
CID 19294630
3-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide
CID 19288491
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2-chlorophenoxy)methyl]benzamide
CID 19333126
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-4-[(3-chlorophenoxy)methyl]benzamide
CID 19332958
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
CID 19333202
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-fluorobenzamide
CID 19331292
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[(4-chlorophenoxy)methyl]-4-methoxybenzamide
CID 19331299
3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19395606
3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19338287
3-[(4-chloro-2-methylphenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 19393502
3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-(2-ethylpyrazol-3-yl)ethyl]benzamide
CID 19415058
3-[(2,5-dimethylphenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 19290692

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[(4-chloro-2-methylphenoxy)methyl]benzamide?
The IUPAC name of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[(4-chloro-2-methylphenoxy)methyl]benzamide (CID 19332939) is N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[(4-chloro-2-methylphenoxy)methyl]benzamide.
What is the SMILES notation for N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[(4-chloro-2-methylphenoxy)methyl]benzamide?
The canonical SMILES for N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[(4-chloro-2-methylphenoxy)methyl]benzamide is CCn1cc(Cl)c(CNC(=O)c2cccc(COc3ccc(Cl)cc3C)c2)n1.
What is the InChIKey of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[(4-chloro-2-methylphenoxy)methyl]benzamide?
The InChIKey is XDTQHTFEYIWBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2/c1-3-26-12-18(23)19(25-26)11-24-21(27)16-6-4-5-15(10-16)13-28-20-8-7-17(22)9-14(20)2/h4-10,12H,3,11,13H2,1-2H3,(H,24,27).
What are the key properties of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[(4-chloro-2-methylphenoxy)methyl]benzamide?
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[(4-chloro-2-methylphenoxy)methyl]benzamide has a molecular weight of 418.32 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[(4-chloro-2-methylphenoxy)methyl]benzamide is sourced from PubChem (CID 19332939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).