3-bromo-4-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile

C15H16BrClN4 — CID 107789985

IUPAC3-bromo-4-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile
SMILESCCc1nn(CC)c(CNc2ccc(C#N)cc2Br)c1Cl
InChIInChI=1S/C15H16BrClN4/c1-3-12-15(17)14(21(4-2)20-12)9-19-13-6-5-10(8-18)7-11(13)16/h5-7,19H,3-4,9H2,1-2H3
InChIKeyMIJOMYVYXYSFOQ-UHFFFAOYSA-N
MW367.68 g/mol
LogP4.37
Rot. Bonds5

About 3-bromo-4-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile

3-bromo-4-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile (PubChem CID 107789985) has the molecular formula C15H16BrClN4 and a molecular weight of 367.68 g/mol. Its IUPAC name is 3-bromo-4-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile
PubChem CID107789985
Molecular FormulaC15H16BrClN4
Molecular Weight367.68 g/mol
Exact Mass366.02
IUPAC Name3-bromo-4-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile
SMILESCCc1nn(CC)c(CNc2ccc(C#N)cc2Br)c1Cl
InChIInChI=1S/C15H16BrClN4/c1-3-12-15(17)14(21(4-2)20-12)9-19-13-6-5-10(8-18)7-11(13)16/h5-7,19H,3-4,9H2,1-2H3
InChIKeyMIJOMYVYXYSFOQ-UHFFFAOYSA-N
XLogP4.37
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.68
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile
CID 82693849
3-bromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]benzonitrile
CID 107789467
3-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile
CID 107807730
3-bromo-4-(propylamino)benzonitrile
CID 43722910
3-bromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile
CID 107789978
4-bromo-2,3-dichloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline
CID 107789023
3-bromo-4-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzonitrile
CID 62473676
3-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile
CID 43722901
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]-5-fluorobenzonitrile
CID 82016193
3-bromo-4-[(2-methylimidazo[1,2-a]pyridin-3-yl)methylamino]benzonitrile
CID 43786518
3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile
CID 43722708
4-[(2-bromo-4-chloroanilino)methyl]benzonitrile
CID 81262865

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile (CID 107789985) is 3-bromo-4-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile is CCc1nn(CC)c(CNc2ccc(C#N)cc2Br)c1Cl.
What is the InChIKey of 3-bromo-4-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile?
The InChIKey is MIJOMYVYXYSFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClN4/c1-3-12-15(17)14(21(4-2)20-12)9-19-13-6-5-10(8-18)7-11(13)16/h5-7,19H,3-4,9H2,1-2H3.
What are the key properties of 3-bromo-4-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile?
3-bromo-4-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile has a molecular weight of 367.68 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile is sourced from PubChem (CID 107789985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).