ethyl 5-(2-bromoacetyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate

C15H22BrN3O5 — CID 171616215

IUPACethyl 5-(2-bromoacetyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)CBr)n(CCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C15H22BrN3O5/c1-5-23-13(21)10-8-11(12(20)9-16)19(18-10)7-6-17-14(22)24-15(2,3)4/h8H,5-7,9H2,1-4H3,(H,17,22)
InChIKeyPWCOPTDHXGTLEG-UHFFFAOYSA-N
MW404.26 g/mol
LogP2.16
Rot. Bonds7

About ethyl 5-(2-bromoacetyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate

ethyl 5-(2-bromoacetyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate (PubChem CID 171616215) has the molecular formula C15H22BrN3O5 and a molecular weight of 404.26 g/mol. Its IUPAC name is ethyl 5-(2-bromoacetyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-bromoacetyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate
PubChem CID171616215
Molecular FormulaC15H22BrN3O5
Molecular Weight404.26 g/mol
Exact Mass403.07
IUPAC Nameethyl 5-(2-bromoacetyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)CBr)n(CCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C15H22BrN3O5/c1-5-23-13(21)10-8-11(12(20)9-16)19(18-10)7-6-17-14(22)24-15(2,3)4/h8H,5-7,9H2,1-4H3,(H,17,22)
InChIKeyPWCOPTDHXGTLEG-UHFFFAOYSA-N
XLogP2.16
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

diethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate
CID 67968131
ethyl 5-acetyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate
CID 171616214
ethyl 3-benzyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate
CID 118048152
diethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2,6-dicarboxylate
CID 67145385
tert-butyl 4-(3-ethoxycarbonyl-1-methylpyrazole-5-carbonyl)piperazine-1-carboxylate
CID 168882269
ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate
CID 14488339
ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylmethoxyethyl)pyrazole-3-carboxylate
CID 162349443
ethyl 6,7-dimethyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-2-carboxylate
CID 170610188
ethyl 7-bromo-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-2-carboxylate
CID 90036901
ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2-oxazole-3-carboxylate
CID 10588096
tert-butyl N-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]carbamate;diethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyridine-2,6-dicarboxylate
CID 157310540
ethyl 5-iodo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate
CID 70296682

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-bromoacetyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(2-bromoacetyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate (CID 171616215) is ethyl 5-(2-bromoacetyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-bromoacetyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-bromoacetyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(C(=O)CBr)n(CCNC(=O)OC(C)(C)C)n1.
What is the InChIKey of ethyl 5-(2-bromoacetyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate?
The InChIKey is PWCOPTDHXGTLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O5/c1-5-23-13(21)10-8-11(12(20)9-16)19(18-10)7-6-17-14(22)24-15(2,3)4/h8H,5-7,9H2,1-4H3,(H,17,22).
What are the key properties of ethyl 5-(2-bromoacetyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate?
ethyl 5-(2-bromoacetyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate has a molecular weight of 404.26 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-bromoacetyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate is sourced from PubChem (CID 171616215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).