3-bromo-4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzonitrile

C14H15BrN4 — CID 65192078

IUPAC3-bromo-4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzonitrile
SMILESCc1nn(C)cc1C(C)Nc1ccc(C#N)cc1Br
InChIInChI=1S/C14H15BrN4/c1-9(12-8-19(3)18-10(12)2)17-14-5-4-11(7-16)6-13(14)15/h4-6,8-9,17H,1-3H3
InChIKeyNPHRUHHJFWNAAG-UHFFFAOYSA-N
MW319.21 g/mol
LogP3.54
Rot. Bonds3

About 3-bromo-4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzonitrile

3-bromo-4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzonitrile (PubChem CID 65192078) has the molecular formula C14H15BrN4 and a molecular weight of 319.21 g/mol. Its IUPAC name is 3-bromo-4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzonitrile
PubChem CID65192078
Molecular FormulaC14H15BrN4
Molecular Weight319.21 g/mol
Exact Mass318.05
IUPAC Name3-bromo-4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzonitrile
SMILESCc1nn(C)cc1C(C)Nc1ccc(C#N)cc1Br
InChIInChI=1S/C14H15BrN4/c1-9(12-8-19(3)18-10(12)2)17-14-5-4-11(7-16)6-13(14)15/h4-6,8-9,17H,1-3H3
InChIKeyNPHRUHHJFWNAAG-UHFFFAOYSA-N
XLogP3.54
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzonitrile (CID 65192078) is 3-bromo-4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzonitrile is Cc1nn(C)cc1C(C)Nc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzonitrile?
The InChIKey is NPHRUHHJFWNAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4/c1-9(12-8-19(3)18-10(12)2)17-14-5-4-11(7-16)6-13(14)15/h4-6,8-9,17H,1-3H3.
What are the key properties of 3-bromo-4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzonitrile?
3-bromo-4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzonitrile has a molecular weight of 319.21 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzonitrile is sourced from PubChem (CID 65192078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).