5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile

C14H15BrN4 — CID 82708772

IUPAC5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile
SMILESCCc1cc(CNc2ccc(Br)cc2C#N)n(C)n1
InChIInChI=1S/C14H15BrN4/c1-3-12-7-13(19(2)18-12)9-17-14-5-4-11(15)6-10(14)8-16/h4-7,17H,3,9H2,1-2H3
InChIKeyJCMYNJWMLUMQJP-UHFFFAOYSA-N
MW319.21 g/mol
LogP3.23
Rot. Bonds4

About 5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile

5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile (PubChem CID 82708772) has the molecular formula C14H15BrN4 and a molecular weight of 319.21 g/mol. Its IUPAC name is 5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile
PubChem CID82708772
Molecular FormulaC14H15BrN4
Molecular Weight319.21 g/mol
Exact Mass318.05
IUPAC Name5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile
SMILESCCc1cc(CNc2ccc(Br)cc2C#N)n(C)n1
InChIInChI=1S/C14H15BrN4/c1-3-12-7-13(19(2)18-12)9-17-14-5-4-11(15)6-10(14)8-16/h4-7,17H,3,9H2,1-2H3
InChIKeyJCMYNJWMLUMQJP-UHFFFAOYSA-N
XLogP3.23
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 82708078
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CID 82708106
5-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile
CID 82708355
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromobenzonitrile
CID 114894110
5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile
CID 82693849
5-bromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile
CID 82708679
5-bromo-2-(pyrimidin-2-ylmethylamino)benzonitrile
CID 82707756
5-bromo-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile
CID 82708500
5-[(4-bromo-2-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631450
5-bromo-2-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 82707559
5-bromo-2-[(4-tert-butylphenyl)methylamino]benzonitrile
CID 82693179
5-bromo-2-(prop-2-ynylamino)benzonitrile
CID 82708252

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile?
The IUPAC name of 5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile (CID 82708772) is 5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile?
The canonical SMILES for 5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile is CCc1cc(CNc2ccc(Br)cc2C#N)n(C)n1.
What is the InChIKey of 5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile?
The InChIKey is JCMYNJWMLUMQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4/c1-3-12-7-13(19(2)18-12)9-17-14-5-4-11(15)6-10(14)8-16/h4-7,17H,3,9H2,1-2H3.
What are the key properties of 5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile?
5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile has a molecular weight of 319.21 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile is sourced from PubChem (CID 82708772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).