1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-propan-2-yloxypropan-2-one

C11H17BrN2O2 — CID 105110822

IUPAC1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-propan-2-yloxypropan-2-one
SMILESCc1nn(C)c(CC(=O)COC(C)C)c1Br
InChIInChI=1S/C11H17BrN2O2/c1-7(2)16-6-9(15)5-10-11(12)8(3)13-14(10)4/h7H,5-6H2,1-4H3
InChIKeyDEIDYEBSMGCYPK-UHFFFAOYSA-N
MW289.17 g/mol
LogP2.03
Rot. Bonds5

About 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-propan-2-yloxypropan-2-one

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-propan-2-yloxypropan-2-one (PubChem CID 105110822) has the molecular formula C11H17BrN2O2 and a molecular weight of 289.17 g/mol. Its IUPAC name is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-propan-2-yloxypropan-2-one.

Molecular Properties

Compound Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-propan-2-yloxypropan-2-one
PubChem CID105110822
Molecular FormulaC11H17BrN2O2
Molecular Weight289.17 g/mol
Exact Mass288.05
IUPAC Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-propan-2-yloxypropan-2-one
SMILESCc1nn(C)c(CC(=O)COC(C)C)c1Br
InChIInChI=1S/C11H17BrN2O2/c1-7(2)16-6-9(15)5-10-11(12)8(3)13-14(10)4/h7H,5-6H2,1-4H3
InChIKeyDEIDYEBSMGCYPK-UHFFFAOYSA-N
XLogP2.03
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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4-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-4-phenylbutan-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-propan-2-yloxypropan-2-one?
The IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-propan-2-yloxypropan-2-one (CID 105110822) is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-propan-2-yloxypropan-2-one.
What is the SMILES notation for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-propan-2-yloxypropan-2-one?
The canonical SMILES for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-propan-2-yloxypropan-2-one is Cc1nn(C)c(CC(=O)COC(C)C)c1Br.
What is the InChIKey of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-propan-2-yloxypropan-2-one?
The InChIKey is DEIDYEBSMGCYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2/c1-7(2)16-6-9(15)5-10-11(12)8(3)13-14(10)4/h7H,5-6H2,1-4H3.
What are the key properties of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-propan-2-yloxypropan-2-one?
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-propan-2-yloxypropan-2-one has a molecular weight of 289.17 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-propan-2-yloxypropan-2-one is sourced from PubChem (CID 105110822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).