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

C11H17BrN4 — CID 63028573

IUPAC4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)butanenitrile
SMILESCCNC(C#N)CCn1nc(C)c(Br)c1C
InChIInChI=1S/C11H17BrN4/c1-4-14-10(7-13)5-6-16-9(3)11(12)8(2)15-16/h10,14H,4-6H2,1-3H3
InChIKeyHACOQQMZZNSTHK-UHFFFAOYSA-N
MW285.19 g/mol
LogP2.15
Rot. Bonds5

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

4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)butanenitrile (PubChem CID 63028573) has the molecular formula C11H17BrN4 and a molecular weight of 285.19 g/mol. Its IUPAC name is 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)butanenitrile.

Molecular Properties

Compound Name4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)butanenitrile
PubChem CID63028573
Molecular FormulaC11H17BrN4
Molecular Weight285.19 g/mol
Exact Mass284.06
IUPAC Name4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)butanenitrile
SMILESCCNC(C#N)CCn1nc(C)c(Br)c1C
InChIInChI=1S/C11H17BrN4/c1-4-14-10(7-13)5-6-16-9(3)11(12)8(2)15-16/h10,14H,4-6H2,1-3H3
InChIKeyHACOQQMZZNSTHK-UHFFFAOYSA-N
XLogP2.15
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)butanenitrile?
The IUPAC name of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)butanenitrile (CID 63028573) is 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)butanenitrile.
What is the SMILES notation for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)butanenitrile?
The canonical SMILES for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)butanenitrile is CCNC(C#N)CCn1nc(C)c(Br)c1C.
What is the InChIKey of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)butanenitrile?
The InChIKey is HACOQQMZZNSTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4/c1-4-14-10(7-13)5-6-16-9(3)11(12)8(2)15-16/h10,14H,4-6H2,1-3H3.
What are the key properties of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)butanenitrile?
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)butanenitrile has a molecular weight of 285.19 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)butanenitrile is sourced from PubChem (CID 63028573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).