methyl 3-bromo-4-[2-[[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]benzoate

C20H17BrClN3O4 — CID 39036804

IUPACmethyl 3-bromo-4-[2-[[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2ccnn2Cc2cccc(Cl)c2)c(Br)c1
InChIInChI=1S/C20H17BrClN3O4/c1-28-20(27)14-5-6-17(16(21)10-14)29-12-19(26)24-18-7-8-23-25(18)11-13-3-2-4-15(22)9-13/h2-10H,11-12H2,1H3,(H,24,26)
InChIKeyGQJHTTCESRMBDG-UHFFFAOYSA-N
MW478.73 g/mol
LogP4.15
Rot. Bonds7

About methyl 3-bromo-4-[2-[[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]benzoate

methyl 3-bromo-4-[2-[[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]benzoate (PubChem CID 39036804) has the molecular formula C20H17BrClN3O4 and a molecular weight of 478.73 g/mol. Its IUPAC name is methyl 3-bromo-4-[2-[[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[2-[[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]benzoate
PubChem CID39036804
Molecular FormulaC20H17BrClN3O4
Molecular Weight478.73 g/mol
Exact Mass477.01
IUPAC Namemethyl 3-bromo-4-[2-[[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2ccnn2Cc2cccc(Cl)c2)c(Br)c1
InChIInChI=1S/C20H17BrClN3O4/c1-28-20(27)14-5-6-17(16(21)10-14)29-12-19(26)24-18-7-8-23-25(18)11-13-3-2-4-15(22)9-13/h2-10H,11-12H2,1H3,(H,24,26)
InChIKeyGQJHTTCESRMBDG-UHFFFAOYSA-N
XLogP4.15
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.73
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-bromo-4-[2-[[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]benzoate with MolForge

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Related Compounds

2-(2-chlorophenoxy)-N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 17468468
N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(2-cyanophenoxy)acetamide
CID 17464978
2-(2-bromo-4-chlorophenoxy)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]acetamide
CID 43033838
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-(2,5-dimethylphenoxy)acetamide
CID 55776337
N-(2-benzylpyrazol-3-yl)-2-(2-ethoxyphenoxy)acetamide
CID 7492056
3-chloro-N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 17464648
methyl 3-bromo-4-[2-(3-bromoanilino)-2-oxoethoxy]benzoate
CID 36531528
N-(2-benzylpyrazol-3-yl)-2-(4-chlorophenoxy)acetamide
CID 2542749
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-(2-hydroxyphenoxy)acetamide
CID 78813776
2-(2-bromophenoxy)-N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 52542142
N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-[(2-methoxyphenyl)methyl-methylamino]acetamide
CID 18126844
N-(2-benzylpyrazol-3-yl)-2-(4-bromophenoxy)acetamide
CID 7589903

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[2-[[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]benzoate?
The IUPAC name of methyl 3-bromo-4-[2-[[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]benzoate (CID 39036804) is methyl 3-bromo-4-[2-[[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[2-[[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 3-bromo-4-[2-[[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)Nc2ccnn2Cc2cccc(Cl)c2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[2-[[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]benzoate?
The InChIKey is GQJHTTCESRMBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClN3O4/c1-28-20(27)14-5-6-17(16(21)10-14)29-12-19(26)24-18-7-8-23-25(18)11-13-3-2-4-15(22)9-13/h2-10H,11-12H2,1H3,(H,24,26).
What are the key properties of methyl 3-bromo-4-[2-[[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]benzoate?
methyl 3-bromo-4-[2-[[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]benzoate has a molecular weight of 478.73 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[2-[[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]benzoate is sourced from PubChem (CID 39036804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).