methyl 2-[[3-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]benzoyl]amino]acetate

C20H17BrN4O4 — CID 55848355

IUPACmethyl 2-[[3-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(NC(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)c1
InChIInChI=1S/C20H17BrN4O4/c1-29-18(26)11-22-19(27)13-3-2-4-15(9-13)23-20(28)17-10-16(24-25-17)12-5-7-14(21)8-6-12/h2-10H,11H2,1H3,(H,22,27)(H,23,28)(H,24,25)
InChIKeyIJTXBHQSSJKCIZ-UHFFFAOYSA-N
MW457.28 g/mol
LogP2.99
Rot. Bonds6

About methyl 2-[[3-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]benzoyl]amino]acetate

methyl 2-[[3-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]benzoyl]amino]acetate (PubChem CID 55848355) has the molecular formula C20H17BrN4O4 and a molecular weight of 457.28 g/mol. Its IUPAC name is methyl 2-[[3-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]benzoyl]amino]acetate
PubChem CID55848355
Molecular FormulaC20H17BrN4O4
Molecular Weight457.28 g/mol
Exact Mass456.04
IUPAC Namemethyl 2-[[3-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(NC(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)c1
InChIInChI=1S/C20H17BrN4O4/c1-29-18(26)11-22-19(27)13-3-2-4-15(9-13)23-20(28)17-10-16(24-25-17)12-5-7-14(21)8-6-12/h2-10H,11H2,1H3,(H,22,27)(H,23,28)(H,24,25)
InChIKeyIJTXBHQSSJKCIZ-UHFFFAOYSA-N
XLogP2.99
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[3-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]benzoyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[3-[[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]amino]benzoyl]amino]acetate
CID 55848995
methyl 2-[[3-[[2-(6-bromonaphthalen-2-yl)oxyacetyl]amino]benzoyl]amino]acetate
CID 55779558
methyl 2-[[3-[[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]amino]benzoyl]amino]acetate
CID 56548711
N-(4-bromophenyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 45030503
4-bromo-N-[2-oxo-2-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]ethyl]benzamide
CID 35945015
3-(4-bromophenyl)-N-(4-phenoxyphenyl)-1H-pyrazole-5-carboxamide
CID 45030449
N-(3-methylphenyl)-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 53087403
N-(3-bromophenyl)-3-pyridin-3-yl-1H-pyrazole-5-carboxamide
CID 53087479
dimethyl 2-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]benzene-1,4-dicarboxylate
CID 51047543
methyl 2-[(3-bromophenyl)carbamoylamino]acetate
CID 108870222
methyl 2-[[3-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoyl]amino]acetate
CID 55848356
methyl 2-[[3-(octanoylamino)benzoyl]amino]acetate
CID 60513877

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[3-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]benzoyl]amino]acetate (CID 55848355) is methyl 2-[[3-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]benzoyl]amino]acetate is COC(=O)CNC(=O)c1cccc(NC(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)c1.
What is the InChIKey of methyl 2-[[3-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]benzoyl]amino]acetate?
The InChIKey is IJTXBHQSSJKCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O4/c1-29-18(26)11-22-19(27)13-3-2-4-15(9-13)23-20(28)17-10-16(24-25-17)12-5-7-14(21)8-6-12/h2-10H,11H2,1H3,(H,22,27)(H,23,28)(H,24,25).
What are the key properties of methyl 2-[[3-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]benzoyl]amino]acetate?
methyl 2-[[3-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]benzoyl]amino]acetate has a molecular weight of 457.28 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]benzoyl]amino]acetate is sourced from PubChem (CID 55848355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).