N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-dichlorophenoxy)methyl]-N-methylbenzamide

C21H20Cl3N3O2 — CID 19464554

IUPACN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-dichlorophenoxy)methyl]-N-methylbenzamide
SMILESCCn1ncc(Cl)c1CN(C)C(=O)c1ccc(COc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H20Cl3N3O2/c1-3-27-19(18(24)11-25-27)12-26(2)21(28)15-6-4-14(5-7-15)13-29-20-9-8-16(22)10-17(20)23/h4-11H,3,12-13H2,1-2H3
InChIKeyVQSMBGTYXKRZDM-UHFFFAOYSA-N
MW452.77 g/mol
LogP5.71
Rot. Bonds7

About N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-dichlorophenoxy)methyl]-N-methylbenzamide

N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-dichlorophenoxy)methyl]-N-methylbenzamide (PubChem CID 19464554) has the molecular formula C21H20Cl3N3O2 and a molecular weight of 452.77 g/mol. Its IUPAC name is N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-dichlorophenoxy)methyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-dichlorophenoxy)methyl]-N-methylbenzamide
PubChem CID19464554
Molecular FormulaC21H20Cl3N3O2
Molecular Weight452.77 g/mol
Exact Mass451.06
IUPAC NameN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-dichlorophenoxy)methyl]-N-methylbenzamide
SMILESCCn1ncc(Cl)c1CN(C)C(=O)c1ccc(COc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H20Cl3N3O2/c1-3-27-19(18(24)11-25-27)12-26(2)21(28)15-6-4-14(5-7-15)13-29-20-9-8-16(22)10-17(20)23/h4-11H,3,12-13H2,1-2H3
InChIKeyVQSMBGTYXKRZDM-UHFFFAOYSA-N
XLogP5.71
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.77
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylbenzamide
CID 19460385
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[(2,4-dichlorophenoxy)methyl]-N-methylbenzamide
CID 19460553
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(4-chlorophenoxy)methyl]-N-methylbenzamide
CID 19460406
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[(4-chlorophenoxy)methyl]-4-methoxy-N-methylbenzamide
CID 19460820
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-5-[(2-chloro-4-fluorophenoxy)methyl]-N-methylfuran-2-carboxamide
CID 19464609
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-methoxy-N-methylbenzamide
CID 19460813
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-(difluoromethoxy)-3-methoxy-N-methylbenzamide
CID 19464591
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-5-[(2-chlorophenoxy)methyl]-N-methylfuran-2-carboxamide
CID 19460794
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-difluorophenoxy)methyl]-N-methylthiophene-2-carboxamide
CID 19469801
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide
CID 19464710
5-[(2,4-dichlorophenoxy)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylfuran-2-carboxamide
CID 19453926
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-5-[(2-methylphenoxy)methyl]furan-2-carboxamide
CID 19464611

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-dichlorophenoxy)methyl]-N-methylbenzamide?
The IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-dichlorophenoxy)methyl]-N-methylbenzamide (CID 19464554) is N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-dichlorophenoxy)methyl]-N-methylbenzamide.
What is the SMILES notation for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-dichlorophenoxy)methyl]-N-methylbenzamide?
The canonical SMILES for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-dichlorophenoxy)methyl]-N-methylbenzamide is CCn1ncc(Cl)c1CN(C)C(=O)c1ccc(COc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-dichlorophenoxy)methyl]-N-methylbenzamide?
The InChIKey is VQSMBGTYXKRZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl3N3O2/c1-3-27-19(18(24)11-25-27)12-26(2)21(28)15-6-4-14(5-7-15)13-29-20-9-8-16(22)10-17(20)23/h4-11H,3,12-13H2,1-2H3.
What are the key properties of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-dichlorophenoxy)methyl]-N-methylbenzamide?
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-dichlorophenoxy)methyl]-N-methylbenzamide has a molecular weight of 452.77 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-dichlorophenoxy)methyl]-N-methylbenzamide is sourced from PubChem (CID 19464554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).