1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-ethoxypentan-1-one

C13H21BrN2O2 — CID 114642528

IUPAC1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-ethoxypentan-1-one
SMILESCCCC(OCC)C(=O)c1c(Br)cnn1C(C)C
InChIInChI=1S/C13H21BrN2O2/c1-5-7-11(18-6-2)13(17)12-10(14)8-15-16(12)9(3)4/h8-9,11H,5-7H2,1-4H3
InChIKeyXHFFDXAAZGJUCP-UHFFFAOYSA-N
MW317.23 g/mol
LogP3.61
Rot. Bonds7

About 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-ethoxypentan-1-one

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-ethoxypentan-1-one (PubChem CID 114642528) has the molecular formula C13H21BrN2O2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-ethoxypentan-1-one.

Molecular Properties

Compound Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-ethoxypentan-1-one
PubChem CID114642528
Molecular FormulaC13H21BrN2O2
Molecular Weight317.23 g/mol
Exact Mass316.08
IUPAC Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-ethoxypentan-1-one
SMILESCCCC(OCC)C(=O)c1c(Br)cnn1C(C)C
InChIInChI=1S/C13H21BrN2O2/c1-5-7-11(18-6-2)13(17)12-10(14)8-15-16(12)9(3)4/h8-9,11H,5-7H2,1-4H3
InChIKeyXHFFDXAAZGJUCP-UHFFFAOYSA-N
XLogP3.61
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-1-one
CID 114669454
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-methyl-3-(methylamino)propan-1-one
CID 114670019
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(propylamino)ethanone
CID 114668866
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-ethoxypropan-1-ol
CID 114643705
2-ethoxy-1-(4-methoxy-1-propylpyrazol-5-yl)pentan-1-one
CID 114642520
1-(4-bromo-1-methylpyrazol-5-yl)-2,2-diethoxyethanone
CID 114641403
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromophenyl)methanone
CID 107977405
1-(4-bromo-1-ethylpyrazol-5-yl)-2-ethoxypropan-1-one
CID 114640288
2,2-diethoxy-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone
CID 114641410
2-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-ethylbutan-1-one
CID 114670308
3-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-1-one
CID 114668506
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-ethylphenyl)methanone
CID 114639043

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-ethoxypentan-1-one?
The IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-ethoxypentan-1-one (CID 114642528) is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-ethoxypentan-1-one.
What is the SMILES notation for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-ethoxypentan-1-one?
The canonical SMILES for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-ethoxypentan-1-one is CCCC(OCC)C(=O)c1c(Br)cnn1C(C)C.
What is the InChIKey of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-ethoxypentan-1-one?
The InChIKey is XHFFDXAAZGJUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2/c1-5-7-11(18-6-2)13(17)12-10(14)8-15-16(12)9(3)4/h8-9,11H,5-7H2,1-4H3.
What are the key properties of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-ethoxypentan-1-one?
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-ethoxypentan-1-one has a molecular weight of 317.23 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 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-ethoxypentan-1-one is sourced from PubChem (CID 114642528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).