1-(4-bromo-1-propylpyrazol-5-yl)-2-(prop-2-enylamino)ethanone

C11H16BrN3O — CID 114670151

IUPAC1-(4-bromo-1-propylpyrazol-5-yl)-2-(prop-2-enylamino)ethanone
SMILESC=CCNCC(=O)c1c(Br)cnn1CCC
InChIInChI=1S/C11H16BrN3O/c1-3-5-13-8-10(16)11-9(12)7-14-15(11)6-4-2/h3,7,13H,1,4-6,8H2,2H3
InChIKeyBCFFNBITHJLTPL-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.01
Rot. Bonds7

About 1-(4-bromo-1-propylpyrazol-5-yl)-2-(prop-2-enylamino)ethanone

1-(4-bromo-1-propylpyrazol-5-yl)-2-(prop-2-enylamino)ethanone (PubChem CID 114670151) has the molecular formula C11H16BrN3O and a molecular weight of 286.17 g/mol. Its IUPAC name is 1-(4-bromo-1-propylpyrazol-5-yl)-2-(prop-2-enylamino)ethanone.

Molecular Properties

Compound Name1-(4-bromo-1-propylpyrazol-5-yl)-2-(prop-2-enylamino)ethanone
PubChem CID114670151
Molecular FormulaC11H16BrN3O
Molecular Weight286.17 g/mol
Exact Mass285.05
IUPAC Name1-(4-bromo-1-propylpyrazol-5-yl)-2-(prop-2-enylamino)ethanone
SMILESC=CCNCC(=O)c1c(Br)cnn1CCC
InChIInChI=1S/C11H16BrN3O/c1-3-5-13-8-10(16)11-9(12)7-14-15(11)6-4-2/h3,7,13H,1,4-6,8H2,2H3
InChIKeyBCFFNBITHJLTPL-UHFFFAOYSA-N
XLogP2.01
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-1-propylpyrazol-5-yl)-2-(ethylamino)ethanone
CID 114668844
1-(4-bromo-1-propylpyrazol-5-yl)but-3-en-1-one
CID 114642443
2-anilino-1-(4-bromo-1-propylpyrazol-5-yl)ethanone
CID 114668471
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(propylamino)ethanone
CID 114668870
1-(4-bromo-1-propylpyrazol-5-yl)-2-(dimethylamino)ethanone
CID 114641322
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(prop-2-enylamino)ethanone
CID 114670154
1-(4-bromo-1-propylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 103543836
1-(4-bromo-1-propylpyrazol-5-yl)-3-(tert-butylamino)propan-1-one
CID 114668606
1-(4-bromo-1-propylpyrazol-5-yl)-3-methylbut-2-en-1-one
CID 103455565
(E)-1-(4-bromo-1-propylpyrazol-5-yl)but-2-en-1-one
CID 103453393
3-amino-1-(4-bromo-1-propylpyrazol-5-yl)pentan-1-one
CID 114671080
2-(4-bromophenyl)-1-(4-bromo-1-propylpyrazol-5-yl)ethanone
CID 114638949

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propylpyrazol-5-yl)-2-(prop-2-enylamino)ethanone?
The IUPAC name of 1-(4-bromo-1-propylpyrazol-5-yl)-2-(prop-2-enylamino)ethanone (CID 114670151) is 1-(4-bromo-1-propylpyrazol-5-yl)-2-(prop-2-enylamino)ethanone.
What is the SMILES notation for 1-(4-bromo-1-propylpyrazol-5-yl)-2-(prop-2-enylamino)ethanone?
The canonical SMILES for 1-(4-bromo-1-propylpyrazol-5-yl)-2-(prop-2-enylamino)ethanone is C=CCNCC(=O)c1c(Br)cnn1CCC.
What is the InChIKey of 1-(4-bromo-1-propylpyrazol-5-yl)-2-(prop-2-enylamino)ethanone?
The InChIKey is BCFFNBITHJLTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O/c1-3-5-13-8-10(16)11-9(12)7-14-15(11)6-4-2/h3,7,13H,1,4-6,8H2,2H3.
What are the key properties of 1-(4-bromo-1-propylpyrazol-5-yl)-2-(prop-2-enylamino)ethanone?
1-(4-bromo-1-propylpyrazol-5-yl)-2-(prop-2-enylamino)ethanone has a molecular weight of 286.17 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propylpyrazol-5-yl)-2-(prop-2-enylamino)ethanone is sourced from PubChem (CID 114670151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).