ethyl 4-bromo-1-methyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenoxy]methyl]pyrazole-5-carboxylate

C21H29BrN4O5 — CID 163731404

IUPACethyl 4-bromo-1-methyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenoxy]methyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Br)c(COc2ccc(NCCNC(=O)OC(C)(C)C)cc2)nn1C
InChIInChI=1S/C21H29BrN4O5/c1-6-29-19(27)18-17(22)16(25-26(18)5)13-30-15-9-7-14(8-10-15)23-11-12-24-20(28)31-21(2,3)4/h7-10,23H,6,11-13H2,1-5H3,(H,24,28)
InChIKeyKZVSLOCXVWQNAQ-UHFFFAOYSA-N
MW497.39 g/mol
LogP3.87
Rot. Bonds9

About ethyl 4-bromo-1-methyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenoxy]methyl]pyrazole-5-carboxylate

ethyl 4-bromo-1-methyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenoxy]methyl]pyrazole-5-carboxylate (PubChem CID 163731404) has the molecular formula C21H29BrN4O5 and a molecular weight of 497.39 g/mol. Its IUPAC name is ethyl 4-bromo-1-methyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenoxy]methyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-1-methyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenoxy]methyl]pyrazole-5-carboxylate
PubChem CID163731404
Molecular FormulaC21H29BrN4O5
Molecular Weight497.39 g/mol
Exact Mass496.13
IUPAC Nameethyl 4-bromo-1-methyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenoxy]methyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Br)c(COc2ccc(NCCNC(=O)OC(C)(C)C)cc2)nn1C
InChIInChI=1S/C21H29BrN4O5/c1-6-29-19(27)18-17(22)16(25-26(18)5)13-30-15-9-7-14(8-10-15)23-11-12-24-20(28)31-21(2,3)4/h7-10,23H,6,11-13H2,1-5H3,(H,24,28)
InChIKeyKZVSLOCXVWQNAQ-UHFFFAOYSA-N
XLogP3.87
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.39
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-bromo-3-[(4-methoxyphenoxy)methyl]-1-methylpyrazole-5-carboxylate
CID 165416767
tert-butyl N-[2-(4-phenylmethoxyanilino)ethyl]carbamate
CID 54527689
tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
CID 69234723
tert-butyl N-[2-(4-methoxyanilino)ethyl]carbamate
CID 112689424
tert-butyl N-[2-[(6-bromo-3-pyridinyl)amino]ethyl]carbamate
CID 103949623
tert-butyl N-[2-[4-(cyanomethoxy)anilino]ethyl]carbamate
CID 115628902
tert-butyl N-[2-[4-(tetrazol-1-yl)anilino]ethyl]carbamate
CID 103818149
tert-butyl N-[2-(4-propan-2-yloxyanilino)ethyl]carbamate
CID 115671145
tert-butyl N-[2-[(4-amino-3-ethyl-1-methylpyrazole-5-carbonyl)amino]ethyl]carbamate
CID 104932662
ethyl 4-bromo-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylate
CID 24728986
ethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]pyrazole-5-carboxylate;ethyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]pyrazole-3-carboxylate
CID 157499738
tert-butyl N-[2-(4-acetamidoanilino)ethyl]carbamate
CID 115628869

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-1-methyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenoxy]methyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-bromo-1-methyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenoxy]methyl]pyrazole-5-carboxylate (CID 163731404) is ethyl 4-bromo-1-methyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenoxy]methyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-bromo-1-methyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenoxy]methyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-bromo-1-methyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenoxy]methyl]pyrazole-5-carboxylate is CCOC(=O)c1c(Br)c(COc2ccc(NCCNC(=O)OC(C)(C)C)cc2)nn1C.
What is the InChIKey of ethyl 4-bromo-1-methyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenoxy]methyl]pyrazole-5-carboxylate?
The InChIKey is KZVSLOCXVWQNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN4O5/c1-6-29-19(27)18-17(22)16(25-26(18)5)13-30-15-9-7-14(8-10-15)23-11-12-24-20(28)31-21(2,3)4/h7-10,23H,6,11-13H2,1-5H3,(H,24,28).
What are the key properties of ethyl 4-bromo-1-methyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenoxy]methyl]pyrazole-5-carboxylate?
ethyl 4-bromo-1-methyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenoxy]methyl]pyrazole-5-carboxylate has a molecular weight of 497.39 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-1-methyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenoxy]methyl]pyrazole-5-carboxylate is sourced from PubChem (CID 163731404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).