ethyl 4-(4-bromopyrazol-1-yl)-3-hydroxybutanoate

C9H13BrN2O3 — CID 82775509

IUPACethyl 4-(4-bromopyrazol-1-yl)-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)Cn1cc(Br)cn1
InChIInChI=1S/C9H13BrN2O3/c1-2-15-9(14)3-8(13)6-12-5-7(10)4-11-12/h4-5,8,13H,2-3,6H2,1H3
InChIKeyBQURBEGOFAEJEL-UHFFFAOYSA-N
MW277.12 g/mol
LogP0.96
Rot. Bonds5

About ethyl 4-(4-bromopyrazol-1-yl)-3-hydroxybutanoate

ethyl 4-(4-bromopyrazol-1-yl)-3-hydroxybutanoate (PubChem CID 82775509) has the molecular formula C9H13BrN2O3 and a molecular weight of 277.12 g/mol. Its IUPAC name is ethyl 4-(4-bromopyrazol-1-yl)-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(4-bromopyrazol-1-yl)-3-hydroxybutanoate
PubChem CID82775509
Molecular FormulaC9H13BrN2O3
Molecular Weight277.12 g/mol
Exact Mass276.01
IUPAC Nameethyl 4-(4-bromopyrazol-1-yl)-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)Cn1cc(Br)cn1
InChIInChI=1S/C9H13BrN2O3/c1-2-15-9(14)3-8(13)6-12-5-7(10)4-11-12/h4-5,8,13H,2-3,6H2,1H3
InChIKeyBQURBEGOFAEJEL-UHFFFAOYSA-N
XLogP0.96
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromopyrazol-1-yl)-3-hydroxybutanoate?
The IUPAC name of ethyl 4-(4-bromopyrazol-1-yl)-3-hydroxybutanoate (CID 82775509) is ethyl 4-(4-bromopyrazol-1-yl)-3-hydroxybutanoate.
What is the SMILES notation for ethyl 4-(4-bromopyrazol-1-yl)-3-hydroxybutanoate?
The canonical SMILES for ethyl 4-(4-bromopyrazol-1-yl)-3-hydroxybutanoate is CCOC(=O)CC(O)Cn1cc(Br)cn1.
What is the InChIKey of ethyl 4-(4-bromopyrazol-1-yl)-3-hydroxybutanoate?
The InChIKey is BQURBEGOFAEJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O3/c1-2-15-9(14)3-8(13)6-12-5-7(10)4-11-12/h4-5,8,13H,2-3,6H2,1H3.
What are the key properties of ethyl 4-(4-bromopyrazol-1-yl)-3-hydroxybutanoate?
ethyl 4-(4-bromopyrazol-1-yl)-3-hydroxybutanoate has a molecular weight of 277.12 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromopyrazol-1-yl)-3-hydroxybutanoate is sourced from PubChem (CID 82775509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).