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

C15H16BrClN4 — CID 82693849

IUPAC5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile
SMILESCCc1nn(CC)c(CNc2ccc(Br)cc2C#N)c1Cl
InChIInChI=1S/C15H16BrClN4/c1-3-12-15(17)14(21(4-2)20-12)9-19-13-6-5-11(16)7-10(13)8-18/h5-7,19H,3-4,9H2,1-2H3
InChIKeyOSFOSNWXMNDOKV-UHFFFAOYSA-N
MW367.68 g/mol
LogP4.37
Rot. Bonds5

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

5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile (PubChem CID 82693849) has the molecular formula C15H16BrClN4 and a molecular weight of 367.68 g/mol. Its IUPAC name is 5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile
PubChem CID82693849
Molecular FormulaC15H16BrClN4
Molecular Weight367.68 g/mol
Exact Mass366.02
IUPAC Name5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile
SMILESCCc1nn(CC)c(CNc2ccc(Br)cc2C#N)c1Cl
InChIInChI=1S/C15H16BrClN4/c1-3-12-15(17)14(21(4-2)20-12)9-19-13-6-5-11(16)7-10(13)8-18/h5-7,19H,3-4,9H2,1-2H3
InChIKeyOSFOSNWXMNDOKV-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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile?
The IUPAC name of 5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile (CID 82693849) is 5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile?
The canonical SMILES for 5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile is CCc1nn(CC)c(CNc2ccc(Br)cc2C#N)c1Cl.
What is the InChIKey of 5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile?
The InChIKey is OSFOSNWXMNDOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClN4/c1-3-12-15(17)14(21(4-2)20-12)9-19-13-6-5-11(16)7-10(13)8-18/h5-7,19H,3-4,9H2,1-2H3.
What are the key properties of 5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile?
5-bromo-2-[(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 5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile is sourced from PubChem (CID 82693849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).