1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(ethylamino)-3-methylbutan-2-one

C12H20BrN3O — CID 116566152

IUPAC1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(ethylamino)-3-methylbutan-2-one
SMILESCCNC(C)(C)C(=O)Cc1c(Br)c(C)nn1C
InChIInChI=1S/C12H20BrN3O/c1-6-14-12(3,4)10(17)7-9-11(13)8(2)15-16(9)5/h14H,6-7H2,1-5H3
InChIKeyZINKHIUAQXGWSC-UHFFFAOYSA-N
MW302.22 g/mol
LogP1.99
Rot. Bonds5

About 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(ethylamino)-3-methylbutan-2-one

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(ethylamino)-3-methylbutan-2-one (PubChem CID 116566152) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(ethylamino)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(ethylamino)-3-methylbutan-2-one
PubChem CID116566152
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(ethylamino)-3-methylbutan-2-one
SMILESCCNC(C)(C)C(=O)Cc1c(Br)c(C)nn1C
InChIInChI=1S/C12H20BrN3O/c1-6-14-12(3,4)10(17)7-9-11(13)8(2)15-16(9)5/h14H,6-7H2,1-5H3
InChIKeyZINKHIUAQXGWSC-UHFFFAOYSA-N
XLogP1.99
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(ethylamino)-3-methylbutan-2-one?
The IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(ethylamino)-3-methylbutan-2-one (CID 116566152) is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(ethylamino)-3-methylbutan-2-one.
What is the SMILES notation for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(ethylamino)-3-methylbutan-2-one?
The canonical SMILES for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(ethylamino)-3-methylbutan-2-one is CCNC(C)(C)C(=O)Cc1c(Br)c(C)nn1C.
What is the InChIKey of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(ethylamino)-3-methylbutan-2-one?
The InChIKey is ZINKHIUAQXGWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-6-14-12(3,4)10(17)7-9-11(13)8(2)15-16(9)5/h14H,6-7H2,1-5H3.
What are the key properties of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(ethylamino)-3-methylbutan-2-one?
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(ethylamino)-3-methylbutan-2-one has a molecular weight of 302.22 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 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-(ethylamino)-3-methylbutan-2-one is sourced from PubChem (CID 116566152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).