ethyl 3,5-dibromo-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]pyrazole-4-carboxylate

C11H16Br2N2O4 — CID 176831859

IUPACethyl 3,5-dibromo-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(Br)nn(CC(C)(CO)CO)c1Br
InChIInChI=1S/C11H16Br2N2O4/c1-3-19-10(18)7-8(12)14-15(9(7)13)4-11(2,5-16)6-17/h16-17H,3-6H2,1-2H3
InChIKeyVUWUQFJZIJJVKJ-UHFFFAOYSA-N
MW400.07 g/mol
LogP1.58
Rot. Bonds6

About ethyl 3,5-dibromo-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]pyrazole-4-carboxylate

ethyl 3,5-dibromo-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]pyrazole-4-carboxylate (PubChem CID 176831859) has the molecular formula C11H16Br2N2O4 and a molecular weight of 400.07 g/mol. Its IUPAC name is ethyl 3,5-dibromo-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dibromo-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]pyrazole-4-carboxylate
PubChem CID176831859
Molecular FormulaC11H16Br2N2O4
Molecular Weight400.07 g/mol
Exact Mass397.95
IUPAC Nameethyl 3,5-dibromo-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(Br)nn(CC(C)(CO)CO)c1Br
InChIInChI=1S/C11H16Br2N2O4/c1-3-19-10(18)7-8(12)14-15(9(7)13)4-11(2,5-16)6-17/h16-17H,3-6H2,1-2H3
InChIKeyVUWUQFJZIJJVKJ-UHFFFAOYSA-N
XLogP1.58
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.07
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dibromo-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 3,5-dibromo-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]pyrazole-4-carboxylate (CID 176831859) is ethyl 3,5-dibromo-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3,5-dibromo-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3,5-dibromo-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]pyrazole-4-carboxylate is CCOC(=O)c1c(Br)nn(CC(C)(CO)CO)c1Br.
What is the InChIKey of ethyl 3,5-dibromo-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]pyrazole-4-carboxylate?
The InChIKey is VUWUQFJZIJJVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Br2N2O4/c1-3-19-10(18)7-8(12)14-15(9(7)13)4-11(2,5-16)6-17/h16-17H,3-6H2,1-2H3.
What are the key properties of ethyl 3,5-dibromo-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]pyrazole-4-carboxylate?
ethyl 3,5-dibromo-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]pyrazole-4-carboxylate has a molecular weight of 400.07 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dibromo-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]pyrazole-4-carboxylate is sourced from PubChem (CID 176831859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).