ethyl 3,5-dibromo-1-(4-hydroxypentyl)pyrazole-4-carboxylate

C11H16Br2N2O3 — CID 166936948

IUPACethyl 3,5-dibromo-1-(4-hydroxypentyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(Br)nn(CCCC(C)O)c1Br
InChIInChI=1S/C11H16Br2N2O3/c1-3-18-11(17)8-9(12)14-15(10(8)13)6-4-5-7(2)16/h7,16H,3-6H2,1-2H3
InChIKeyVZLJGDLAENPOEC-UHFFFAOYSA-N
MW384.07 g/mol
LogP2.75
Rot. Bonds6

About ethyl 3,5-dibromo-1-(4-hydroxypentyl)pyrazole-4-carboxylate

ethyl 3,5-dibromo-1-(4-hydroxypentyl)pyrazole-4-carboxylate (PubChem CID 166936948) has the molecular formula C11H16Br2N2O3 and a molecular weight of 384.07 g/mol. Its IUPAC name is ethyl 3,5-dibromo-1-(4-hydroxypentyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dibromo-1-(4-hydroxypentyl)pyrazole-4-carboxylate
PubChem CID166936948
Molecular FormulaC11H16Br2N2O3
Molecular Weight384.07 g/mol
Exact Mass381.95
IUPAC Nameethyl 3,5-dibromo-1-(4-hydroxypentyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(Br)nn(CCCC(C)O)c1Br
InChIInChI=1S/C11H16Br2N2O3/c1-3-18-11(17)8-9(12)14-15(10(8)13)6-4-5-7(2)16/h7,16H,3-6H2,1-2H3
InChIKeyVZLJGDLAENPOEC-UHFFFAOYSA-N
XLogP2.75
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.07
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate
CID 24799526
ethyl 3,5-dibromo-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]pyrazole-4-carboxylate
CID 176831859
1-O-ethyl 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 19812168
ethyl 5-(aminomethyl)-1-(3-hydroxybutyl)triazole-4-carboxylate
CID 103111684
ethyl 5-bromo-2-(4-ethoxy-4-oxobutyl)-1,2,4-triazole-3-carboxylate
CID 162378847
ethyl 2-bromo-4-propan-2-ylpyridine-3-carboxylate
CID 129451473
ethyl 5-[(4-bromophenyl)methyl]-1-butyl-3-propan-2-ylpyrazole-4-carboxylate
CID 10669109
ethyl 3-bromo-1-methyl-5-morpholin-4-ylpyrazole-4-carboxylate
CID 118690377
ethyl 4,5-dibromo-1-methylimidazole-2-carboxylate
CID 130115155
ethyl 4-bromo-5-ethoxy-1-methylpyrazole-3-carboxylate
CID 164538576
ethyl 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxylate
CID 56926832
ethyl 2-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 71742950

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dibromo-1-(4-hydroxypentyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 3,5-dibromo-1-(4-hydroxypentyl)pyrazole-4-carboxylate (CID 166936948) is ethyl 3,5-dibromo-1-(4-hydroxypentyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3,5-dibromo-1-(4-hydroxypentyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3,5-dibromo-1-(4-hydroxypentyl)pyrazole-4-carboxylate is CCOC(=O)c1c(Br)nn(CCCC(C)O)c1Br.
What is the InChIKey of ethyl 3,5-dibromo-1-(4-hydroxypentyl)pyrazole-4-carboxylate?
The InChIKey is VZLJGDLAENPOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Br2N2O3/c1-3-18-11(17)8-9(12)14-15(10(8)13)6-4-5-7(2)16/h7,16H,3-6H2,1-2H3.
What are the key properties of ethyl 3,5-dibromo-1-(4-hydroxypentyl)pyrazole-4-carboxylate?
ethyl 3,5-dibromo-1-(4-hydroxypentyl)pyrazole-4-carboxylate has a molecular weight of 384.07 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dibromo-1-(4-hydroxypentyl)pyrazole-4-carboxylate is sourced from PubChem (CID 166936948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).