4-bromo-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile

C14H15BrN4 — CID 114901997

IUPAC4-bromo-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
SMILESCc1nn(C)c(C)c1CNc1cc(Br)ccc1C#N
InChIInChI=1S/C14H15BrN4/c1-9-13(10(2)19(3)18-9)8-17-14-6-12(15)5-4-11(14)7-16/h4-6,17H,8H2,1-3H3
InChIKeyXYIFJULBTKHXRA-UHFFFAOYSA-N
MW319.21 g/mol
LogP3.28
Rot. Bonds3

About 4-bromo-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile

4-bromo-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile (PubChem CID 114901997) has the molecular formula C14H15BrN4 and a molecular weight of 319.21 g/mol. Its IUPAC name is 4-bromo-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
PubChem CID114901997
Molecular FormulaC14H15BrN4
Molecular Weight319.21 g/mol
Exact Mass318.05
IUPAC Name4-bromo-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
SMILESCc1nn(C)c(C)c1CNc1cc(Br)ccc1C#N
InChIInChI=1S/C14H15BrN4/c1-9-13(10(2)19(3)18-9)8-17-14-6-12(15)5-4-11(14)7-16/h4-6,17H,8H2,1-3H3
InChIKeyXYIFJULBTKHXRA-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 107797338
5-bromo-2-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 107286391
3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
CID 79236702
4-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile
CID 114002509
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-bromobenzonitrile
CID 114905636
4-bromo-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
CID 114170832
2-bromo-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 28938789
4-bromo-2-[(1-methylpyrrol-2-yl)methylamino]benzonitrile
CID 107797406
2-fluoro-6-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
CID 43580157
4-bromo-2,6-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 54863746
6-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]quinazolin-4-amine
CID 110431581
4-acetyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
CID 133457205

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile?
The IUPAC name of 4-bromo-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile (CID 114901997) is 4-bromo-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile?
The canonical SMILES for 4-bromo-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile is Cc1nn(C)c(C)c1CNc1cc(Br)ccc1C#N.
What is the InChIKey of 4-bromo-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile?
The InChIKey is XYIFJULBTKHXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4/c1-9-13(10(2)19(3)18-9)8-17-14-6-12(15)5-4-11(14)7-16/h4-6,17H,8H2,1-3H3.
What are the key properties of 4-bromo-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile?
4-bromo-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile has a molecular weight of 319.21 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 114901997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).