1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(propylamino)ethanone

C11H18BrN3O — CID 114668866

IUPAC1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(propylamino)ethanone
SMILESCCCNCC(=O)c1c(Br)cnn1C(C)C
InChIInChI=1S/C11H18BrN3O/c1-4-5-13-7-10(16)11-9(12)6-14-15(11)8(2)3/h6,8,13H,4-5,7H2,1-3H3
InChIKeyDIZNBSDHWMNSMM-UHFFFAOYSA-N
MW288.19 g/mol
LogP2.41
Rot. Bonds6

About 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(propylamino)ethanone

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(propylamino)ethanone (PubChem CID 114668866) has the molecular formula C11H18BrN3O and a molecular weight of 288.19 g/mol. Its IUPAC name is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(propylamino)ethanone.

Molecular Properties

Compound Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(propylamino)ethanone
PubChem CID114668866
Molecular FormulaC11H18BrN3O
Molecular Weight288.19 g/mol
Exact Mass287.06
IUPAC Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(propylamino)ethanone
SMILESCCCNCC(=O)c1c(Br)cnn1C(C)C
InChIInChI=1S/C11H18BrN3O/c1-4-5-13-7-10(16)11-9(12)6-14-15(11)8(2)3/h6,8,13H,4-5,7H2,1-3H3
InChIKeyDIZNBSDHWMNSMM-UHFFFAOYSA-N
XLogP2.41
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-propylpent-3-en-1-amine
CID 114666324
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(propylamino)ethanone
CID 114668870
3-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-1-one
CID 114668506
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromophenyl)methanone
CID 107977405
2-(4-bromo-5-methylpyrazol-1-yl)-N-propylpropanamide
CID 19535452
1-(4-bromo-1-propylpyrazol-5-yl)-2-(ethylamino)ethanone
CID 114668844
2-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-ethylbutan-1-one
CID 114670308
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-methyl-3-(methylamino)propan-1-one
CID 114670019
2-(aminomethyl)-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-1-one
CID 114669454
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-ethylphenyl)methanone
CID 114639043
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-ethoxypentan-1-one
CID 114642528
3-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-cyclopropylpropan-1-one
CID 114671070

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(propylamino)ethanone?
The IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(propylamino)ethanone (CID 114668866) is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(propylamino)ethanone.
What is the SMILES notation for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(propylamino)ethanone?
The canonical SMILES for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(propylamino)ethanone is CCCNCC(=O)c1c(Br)cnn1C(C)C.
What is the InChIKey of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(propylamino)ethanone?
The InChIKey is DIZNBSDHWMNSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O/c1-4-5-13-7-10(16)11-9(12)6-14-15(11)8(2)3/h6,8,13H,4-5,7H2,1-3H3.
What are the key properties of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(propylamino)ethanone?
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(propylamino)ethanone has a molecular weight of 288.19 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(propylamino)ethanone is sourced from PubChem (CID 114668866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).