methyl 2-[[4-[[3-[(2,3-dichlorophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate

C26H21Cl2N3O4 — CID 19402386

IUPACmethyl 2-[[4-[[3-[(2,3-dichlorophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1cc(NC(=O)c2cccc(COc3cccc(Cl)c3Cl)c2)cn1
InChIInChI=1S/C26H21Cl2N3O4/c1-34-26(33)21-9-3-2-7-19(21)14-31-15-20(13-29-31)30-25(32)18-8-4-6-17(12-18)16-35-23-11-5-10-22(27)24(23)28/h2-13,15H,14,16H2,1H3,(H,30,32)
InChIKeyABYVYEPSJICJNW-UHFFFAOYSA-N
MW510.38 g/mol
LogP5.86
Rot. Bonds8

About methyl 2-[[4-[[3-[(2,3-dichlorophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate

methyl 2-[[4-[[3-[(2,3-dichlorophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate (PubChem CID 19402386) has the molecular formula C26H21Cl2N3O4 and a molecular weight of 510.38 g/mol. Its IUPAC name is methyl 2-[[4-[[3-[(2,3-dichlorophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[[3-[(2,3-dichlorophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate
PubChem CID19402386
Molecular FormulaC26H21Cl2N3O4
Molecular Weight510.38 g/mol
Exact Mass509.09
IUPAC Namemethyl 2-[[4-[[3-[(2,3-dichlorophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1cc(NC(=O)c2cccc(COc3cccc(Cl)c3Cl)c2)cn1
InChIInChI=1S/C26H21Cl2N3O4/c1-34-26(33)21-9-3-2-7-19(21)14-31-15-20(13-29-31)30-25(32)18-8-4-6-17(12-18)16-35-23-11-5-10-22(27)24(23)28/h2-13,15H,14,16H2,1H3,(H,30,32)
InChIKeyABYVYEPSJICJNW-UHFFFAOYSA-N
XLogP5.86
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.38
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[[3-[(2,3-dichlorophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

3-[(2,3-dichlorophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19346434
3-[(2-chlorophenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide
CID 19410119
3-[(2-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19400071
methyl 2-[[4-[(2-chlorobenzoyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19402203
3-[(2,4-dichlorophenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19399869
methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate
CID 19402365
3-[(2-chlorophenoxy)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]benzamide
CID 19340497
3-[(2-chlorophenoxy)methyl]-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]benzamide
CID 19404861
3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19395606
methyl 2-[[4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344672
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide
CID 19397727
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide
CID 19412693

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[3-[(2,3-dichlorophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[4-[[3-[(2,3-dichlorophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate (CID 19402386) is methyl 2-[[4-[[3-[(2,3-dichlorophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[[3-[(2,3-dichlorophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[4-[[3-[(2,3-dichlorophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1cc(NC(=O)c2cccc(COc3cccc(Cl)c3Cl)c2)cn1.
What is the InChIKey of methyl 2-[[4-[[3-[(2,3-dichlorophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate?
The InChIKey is ABYVYEPSJICJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3O4/c1-34-26(33)21-9-3-2-7-19(21)14-31-15-20(13-29-31)30-25(32)18-8-4-6-17(12-18)16-35-23-11-5-10-22(27)24(23)28/h2-13,15H,14,16H2,1H3,(H,30,32).
What are the key properties of methyl 2-[[4-[[3-[(2,3-dichlorophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate?
methyl 2-[[4-[[3-[(2,3-dichlorophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate has a molecular weight of 510.38 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[3-[(2,3-dichlorophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19402386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).