5-bromo-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile

C12H11BrN4 — CID 82708500

IUPAC5-bromo-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile
SMILESCc1[nH]ncc1CNc1ccc(Br)cc1C#N
InChIInChI=1S/C12H11BrN4/c1-8-10(7-16-17-8)6-15-12-3-2-11(13)4-9(12)5-14/h2-4,7,15H,6H2,1H3,(H,16,17)
InChIKeyCHCNXMAZIZXIMG-UHFFFAOYSA-N
MW291.15 g/mol
LogP2.96
Rot. Bonds3

About 5-bromo-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile

5-bromo-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile (PubChem CID 82708500) has the molecular formula C12H11BrN4 and a molecular weight of 291.15 g/mol. Its IUPAC name is 5-bromo-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile
PubChem CID82708500
Molecular FormulaC12H11BrN4
Molecular Weight291.15 g/mol
Exact Mass290.02
IUPAC Name5-bromo-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile
SMILESCc1[nH]ncc1CNc1ccc(Br)cc1C#N
InChIInChI=1S/C12H11BrN4/c1-8-10(7-16-17-8)6-15-12-3-2-11(13)4-9(12)5-14/h2-4,7,15H,6H2,1H3,(H,16,17)
InChIKeyCHCNXMAZIZXIMG-UHFFFAOYSA-N
XLogP2.96
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 82707559
4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107788411
5-bromo-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 114893690
2-[(3-amino-2-methylphenyl)methylamino]-5-bromobenzonitrile
CID 103111157
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromobenzonitrile
CID 114894110
5-bromo-2-[(2-hydroxy-3-methylphenyl)methylamino]benzonitrile
CID 112607164
2-chloro-5-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile
CID 43686981
2-iodo-1-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,4-diamine
CID 66093758
5-bromo-2-(pyrimidin-2-ylmethylamino)benzonitrile
CID 82707756
5-bromo-2-[(2-bromo-5-fluorophenyl)methylamino]benzonitrile
CID 82707599
4-[(4-bromo-2-cyanoanilino)methyl]-3-methylbenzamide
CID 114480636
5-bromo-2-[(4-tert-butylphenyl)methylamino]benzonitrile
CID 82693179

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile?
The IUPAC name of 5-bromo-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile (CID 82708500) is 5-bromo-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile?
The canonical SMILES for 5-bromo-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile is Cc1[nH]ncc1CNc1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile?
The InChIKey is CHCNXMAZIZXIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4/c1-8-10(7-16-17-8)6-15-12-3-2-11(13)4-9(12)5-14/h2-4,7,15H,6H2,1H3,(H,16,17).
What are the key properties of 5-bromo-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile?
5-bromo-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile has a molecular weight of 291.15 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 82708500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).