3-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile

C12H11BrN4 — CID 43722901

IUPAC3-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile
SMILESCn1nccc1CNc1ccc(C#N)cc1Br
InChIInChI=1S/C12H11BrN4/c1-17-10(4-5-16-17)8-15-12-3-2-9(7-14)6-11(12)13/h2-6,15H,8H2,1H3
InChIKeyGQPAAJHJKKLENI-UHFFFAOYSA-N
MW291.15 g/mol
LogP2.67
Rot. Bonds3

About 3-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile

3-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile (PubChem CID 43722901) has the molecular formula C12H11BrN4 and a molecular weight of 291.15 g/mol. Its IUPAC name is 3-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile
PubChem CID43722901
Molecular FormulaC12H11BrN4
Molecular Weight291.15 g/mol
Exact Mass290.02
IUPAC Name3-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile
SMILESCn1nccc1CNc1ccc(C#N)cc1Br
InChIInChI=1S/C12H11BrN4/c1-17-10(4-5-16-17)8-15-12-3-2-9(7-14)6-11(12)13/h2-6,15H,8H2,1H3
InChIKeyGQPAAJHJKKLENI-UHFFFAOYSA-N
XLogP2.67
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]benzonitrile
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3-bromo-4-[(3-propan-2-ylimidazol-4-yl)methylamino]benzonitrile
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2-[(2-methylpyrazol-3-yl)methylamino]benzonitrile
CID 43433440
4-bromo-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]aniline
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3-bromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile
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2,3-difluoro-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile
CID 107933811
3-bromo-4-(pyrimidin-5-ylmethylamino)benzonitrile
CID 62759731
3-bromo-4-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
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3-bromo-4-(prop-2-ynylamino)benzonitrile
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2-chloro-4-cyano-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
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3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile
CID 105401277

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile (CID 43722901) is 3-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile is Cn1nccc1CNc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile?
The InChIKey is GQPAAJHJKKLENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4/c1-17-10(4-5-16-17)8-15-12-3-2-9(7-14)6-11(12)13/h2-6,15H,8H2,1H3.
What are the key properties of 3-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile?
3-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile has a molecular weight of 291.15 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 43722901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).