5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

C17H17BrN4O4 — CID 112707400

IUPAC5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESCc1cc(NC(=O)CN2CCCn3nc(C(=O)O)cc3C2=O)ccc1Br
InChIInChI=1S/C17H17BrN4O4/c1-10-7-11(3-4-12(10)18)19-15(23)9-21-5-2-6-22-14(16(21)24)8-13(20-22)17(25)26/h3-4,7-8H,2,5-6,9H2,1H3,(H,19,23)(H,25,26)
InChIKeyXRMMCOIZRXLVIC-UHFFFAOYSA-N
MW421.25 g/mol
LogP2.14
Rot. Bonds4

About 5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (PubChem CID 112707400) has the molecular formula C17H17BrN4O4 and a molecular weight of 421.25 g/mol. Its IUPAC name is 5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
PubChem CID112707400
Molecular FormulaC17H17BrN4O4
Molecular Weight421.25 g/mol
Exact Mass420.04
IUPAC Name5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESCc1cc(NC(=O)CN2CCCn3nc(C(=O)O)cc3C2=O)ccc1Br
InChIInChI=1S/C17H17BrN4O4/c1-10-7-11(3-4-12(10)18)19-15(23)9-21-5-2-6-22-14(16(21)24)8-13(20-22)17(25)26/h3-4,7-8H,2,5-6,9H2,1H3,(H,19,23)(H,25,26)
InChIKeyXRMMCOIZRXLVIC-UHFFFAOYSA-N
XLogP2.14
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 8901793
2-bromo-5-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]benzoic acid
CID 115295806
N-(4-bromo-3-methylphenyl)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
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CID 2679466
N-(4-bromo-3-methylphenyl)-2-(4-bromopyrazol-1-yl)acetamide
CID 47263148
N-(4-bromo-3-methylphenyl)-2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetamide
CID 46420592
2-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-N-(4-bromo-3-methylphenyl)acetamide
CID 61236329
1-[2-(4-bromo-3-methylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 8530988
3-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 43466628
N-(4-bromo-3-methylphenyl)-2-(1-oxo-7,8,9,10-tetrahydro-[1,2,4]triazino[4,5-b]indazol-2-yl)acetamide
CID 46366203
N-(4-bromo-3-methylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The IUPAC name of 5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (CID 112707400) is 5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid.
What is the SMILES notation for 5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The canonical SMILES for 5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid is Cc1cc(NC(=O)CN2CCCn3nc(C(=O)O)cc3C2=O)ccc1Br.
What is the InChIKey of 5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The InChIKey is XRMMCOIZRXLVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O4/c1-10-7-11(3-4-12(10)18)19-15(23)9-21-5-2-6-22-14(16(21)24)8-13(20-22)17(25)26/h3-4,7-8H,2,5-6,9H2,1H3,(H,19,23)(H,25,26).
What are the key properties of 5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid has a molecular weight of 421.25 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid is sourced from PubChem (CID 112707400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).