ethyl 4-iodo-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrazole-5-carboxylate

C15H24IN3O4 — CID 121300388

IUPACethyl 4-iodo-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(I)cnn1C(CC)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H24IN3O4/c1-6-10(8-17-14(21)23-15(3,4)5)19-12(11(16)9-18-19)13(20)22-7-2/h9-10H,6-8H2,1-5H3,(H,17,21)
InChIKeyPQUFDVYAKFIPJX-UHFFFAOYSA-N
MW437.28 g/mol
LogP3.14
Rot. Bonds6

About ethyl 4-iodo-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrazole-5-carboxylate

ethyl 4-iodo-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrazole-5-carboxylate (PubChem CID 121300388) has the molecular formula C15H24IN3O4 and a molecular weight of 437.28 g/mol. Its IUPAC name is ethyl 4-iodo-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-iodo-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrazole-5-carboxylate
PubChem CID121300388
Molecular FormulaC15H24IN3O4
Molecular Weight437.28 g/mol
Exact Mass437.08
IUPAC Nameethyl 4-iodo-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(I)cnn1C(CC)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H24IN3O4/c1-6-10(8-17-14(21)23-15(3,4)5)19-12(11(16)9-18-19)13(20)22-7-2/h9-10H,6-8H2,1-5H3,(H,17,21)
InChIKeyPQUFDVYAKFIPJX-UHFFFAOYSA-N
XLogP3.14
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.28
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-iodo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate
CID 70296682
ethyl 2-(4-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91100750
ethyl 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylate
CID 138693888
ethyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]methyl]benzoate
CID 108864585
diethyl 3-chloro-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate
CID 130357548
tert-butyl N-[2-(5-amino-1-methylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 86597875
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
tert-butyl N-[2-[(1-tert-butylpyrazol-4-yl)methylamino]butyl]carbamate
CID 107251113
diethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate
CID 67968131
ethyl 4-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]benzoate
CID 113063271
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxypropyl]carbamate
CID 90136000
tert-butyl N-[2-(4-aminopyrazol-1-yl)propyl]carbamate
CID 84728085

Frequently Asked Questions

What is the IUPAC name of ethyl 4-iodo-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-iodo-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrazole-5-carboxylate (CID 121300388) is ethyl 4-iodo-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-iodo-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-iodo-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrazole-5-carboxylate is CCOC(=O)c1c(I)cnn1C(CC)CNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 4-iodo-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrazole-5-carboxylate?
The InChIKey is PQUFDVYAKFIPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24IN3O4/c1-6-10(8-17-14(21)23-15(3,4)5)19-12(11(16)9-18-19)13(20)22-7-2/h9-10H,6-8H2,1-5H3,(H,17,21).
What are the key properties of ethyl 4-iodo-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrazole-5-carboxylate?
ethyl 4-iodo-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrazole-5-carboxylate has a molecular weight of 437.28 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-iodo-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrazole-5-carboxylate is sourced from PubChem (CID 121300388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).