methyl 4-bromo-1-[[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate

C21H28BrN5O3 — CID 47079074

IUPACmethyl 4-bromo-1-[[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate
SMILESCCc1ccccc1NC(=O)CN1CCN(Cn2nc(C(=O)OC)c(Br)c2C)CC1
InChIInChI=1S/C21H28BrN5O3/c1-4-16-7-5-6-8-17(16)23-18(28)13-25-9-11-26(12-10-25)14-27-15(2)19(22)20(24-27)21(29)30-3/h5-8H,4,9-14H2,1-3H3,(H,23,28)
InChIKeyIAUQGODFIXMQOG-UHFFFAOYSA-N
MW478.39 g/mol
LogP2.52
Rot. Bonds7

About methyl 4-bromo-1-[[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate

methyl 4-bromo-1-[[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate (PubChem CID 47079074) has the molecular formula C21H28BrN5O3 and a molecular weight of 478.39 g/mol. Its IUPAC name is methyl 4-bromo-1-[[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-1-[[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate
PubChem CID47079074
Molecular FormulaC21H28BrN5O3
Molecular Weight478.39 g/mol
Exact Mass477.14
IUPAC Namemethyl 4-bromo-1-[[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate
SMILESCCc1ccccc1NC(=O)CN1CCN(Cn2nc(C(=O)OC)c(Br)c2C)CC1
InChIInChI=1S/C21H28BrN5O3/c1-4-16-7-5-6-8-17(16)23-18(28)13-25-9-11-26(12-10-25)14-27-15(2)19(22)20(24-27)21(29)30-3/h5-8H,4,9-14H2,1-3H3,(H,23,28)
InChIKeyIAUQGODFIXMQOG-UHFFFAOYSA-N
XLogP2.52
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-bromo-1-[[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate with MolForge

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Related Compounds

2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 9436502
N-(2-ethylphenyl)-2-[4-[2-(2-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 9436558
N-(2-ethylphenyl)-2-[4-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]piperazin-1-yl]acetamide
CID 8795402
2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 30969143
N-(2-ethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide
CID 9330856
N-(2-ethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 6469187
ethyl 6-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]pyridine-3-carboxylate
CID 33373036
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 8773310
N-(2-ethylphenyl)-2-[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]acetamide
CID 32709303
methyl 1-[[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]cyclopentane-1-carboxylate
CID 154758427
3-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 55370076
N-(2-ethylphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetamide
CID 17499670

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-1-[[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-bromo-1-[[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate (CID 47079074) is methyl 4-bromo-1-[[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-bromo-1-[[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-bromo-1-[[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate is CCc1ccccc1NC(=O)CN1CCN(Cn2nc(C(=O)OC)c(Br)c2C)CC1.
What is the InChIKey of methyl 4-bromo-1-[[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate?
The InChIKey is IAUQGODFIXMQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN5O3/c1-4-16-7-5-6-8-17(16)23-18(28)13-25-9-11-26(12-10-25)14-27-15(2)19(22)20(24-27)21(29)30-3/h5-8H,4,9-14H2,1-3H3,(H,23,28).
What are the key properties of methyl 4-bromo-1-[[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate?
methyl 4-bromo-1-[[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate has a molecular weight of 478.39 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-1-[[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 47079074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).