ethyl 4-(4-bromopyrazol-1-yl)-2-(propylamino)butanoate

C12H20BrN3O2 — CID 63041254

IUPACethyl 4-(4-bromopyrazol-1-yl)-2-(propylamino)butanoate
SMILESCCCNC(CCn1cc(Br)cn1)C(=O)OCC
InChIInChI=1S/C12H20BrN3O2/c1-3-6-14-11(12(17)18-4-2)5-7-16-9-10(13)8-15-16/h8-9,11,14H,3-7H2,1-2H3
InChIKeyHKGKFFJGPUOUET-UHFFFAOYSA-N
MW318.22 g/mol
LogP1.97
Rot. Bonds8

About ethyl 4-(4-bromopyrazol-1-yl)-2-(propylamino)butanoate

ethyl 4-(4-bromopyrazol-1-yl)-2-(propylamino)butanoate (PubChem CID 63041254) has the molecular formula C12H20BrN3O2 and a molecular weight of 318.22 g/mol. Its IUPAC name is ethyl 4-(4-bromopyrazol-1-yl)-2-(propylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-bromopyrazol-1-yl)-2-(propylamino)butanoate
PubChem CID63041254
Molecular FormulaC12H20BrN3O2
Molecular Weight318.22 g/mol
Exact Mass317.07
IUPAC Nameethyl 4-(4-bromopyrazol-1-yl)-2-(propylamino)butanoate
SMILESCCCNC(CCn1cc(Br)cn1)C(=O)OCC
InChIInChI=1S/C12H20BrN3O2/c1-3-6-14-11(12(17)18-4-2)5-7-16-9-10(13)8-15-16/h8-9,11,14H,3-7H2,1-2H3
InChIKeyHKGKFFJGPUOUET-UHFFFAOYSA-N
XLogP1.97
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(4-chloropyrazol-1-yl)-2-(propylamino)butanoate
CID 63040126
4-(4-bromopyrazol-1-yl)-2-(propylamino)butan-1-ol
CID 64808824
ethyl 4-(4-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoate
CID 63039754
4-(4-phenylpyrazol-1-yl)-2-(propylamino)butanoic acid
CID 63040336
ethyl 2-(propylamino)pentanoate
CID 21021838
ethyl 2-(methylamino)-4-(4-propoxypyrazol-1-yl)butanoate
CID 114274344
1-[3-(4-bromopyrazol-1-yl)propyl]-3-butylurea
CID 19334000
ethyl 4-(4-bromopyrazol-1-yl)-3-hydroxybutanoate
CID 82775509
ethyl 2-[2-(1-methylpyrazol-4-yl)ethylamino]pentanoate
CID 83040611
4-(4-bromopyrazol-1-yl)-2-(cyclopropylamino)butanoic acid
CID 63038808
ethyl 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(propylamino)butanoate
CID 104960241
4-(4-bromopyrazol-1-yl)-N-propan-2-ylbutan-1-amine
CID 62441912

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromopyrazol-1-yl)-2-(propylamino)butanoate?
The IUPAC name of ethyl 4-(4-bromopyrazol-1-yl)-2-(propylamino)butanoate (CID 63041254) is ethyl 4-(4-bromopyrazol-1-yl)-2-(propylamino)butanoate.
What is the SMILES notation for ethyl 4-(4-bromopyrazol-1-yl)-2-(propylamino)butanoate?
The canonical SMILES for ethyl 4-(4-bromopyrazol-1-yl)-2-(propylamino)butanoate is CCCNC(CCn1cc(Br)cn1)C(=O)OCC.
What is the InChIKey of ethyl 4-(4-bromopyrazol-1-yl)-2-(propylamino)butanoate?
The InChIKey is HKGKFFJGPUOUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2/c1-3-6-14-11(12(17)18-4-2)5-7-16-9-10(13)8-15-16/h8-9,11,14H,3-7H2,1-2H3.
What are the key properties of ethyl 4-(4-bromopyrazol-1-yl)-2-(propylamino)butanoate?
ethyl 4-(4-bromopyrazol-1-yl)-2-(propylamino)butanoate has a molecular weight of 318.22 g/mol, XLogP of 1.97, 8 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)-2-(propylamino)butanoate is sourced from PubChem (CID 63041254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).