2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromobenzonitrile

C12H12BrN5 — CID 114894110

IUPAC2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromobenzonitrile
SMILESCn1ncc(CNc2ccc(Br)cc2C#N)c1N
InChIInChI=1S/C12H12BrN5/c1-18-12(15)9(7-17-18)6-16-11-3-2-10(13)4-8(11)5-14/h2-4,7,16H,6,15H2,1H3
InChIKeyFBDCYSFMGVBVAK-UHFFFAOYSA-N
MW306.17 g/mol
LogP2.25
Rot. Bonds3

About 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromobenzonitrile

2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromobenzonitrile (PubChem CID 114894110) has the molecular formula C12H12BrN5 and a molecular weight of 306.17 g/mol. Its IUPAC name is 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromobenzonitrile.

Molecular Properties

Compound Name2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromobenzonitrile
PubChem CID114894110
Molecular FormulaC12H12BrN5
Molecular Weight306.17 g/mol
Exact Mass305.03
IUPAC Name2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromobenzonitrile
SMILESCn1ncc(CNc2ccc(Br)cc2C#N)c1N
InChIInChI=1S/C12H12BrN5/c1-18-12(15)9(7-17-18)6-16-11-3-2-10(13)4-8(11)5-14/h2-4,7,16H,6,15H2,1H3
InChIKeyFBDCYSFMGVBVAK-UHFFFAOYSA-N
XLogP2.25
TPSA79.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.17
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-bromobenzonitrile
CID 114905636
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-methylbenzonitrile
CID 79523434
5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
CID 82708106
5-[(4-bromo-2-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631450
5-bromo-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile
CID 82708500
5-bromo-2-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 82707559
2-[(3-amino-2-methylphenyl)methylamino]-5-bromobenzonitrile
CID 103111157
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]pyridine-3-carbonitrile
CID 79524488
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-6-chlorobenzonitrile
CID 79523799
5-bromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile
CID 82708679
5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile
CID 82708772
5-bromo-2-(pyrimidin-2-ylmethylamino)benzonitrile
CID 82707756

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromobenzonitrile?
The IUPAC name of 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromobenzonitrile (CID 114894110) is 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromobenzonitrile.
What is the SMILES notation for 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromobenzonitrile?
The canonical SMILES for 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromobenzonitrile is Cn1ncc(CNc2ccc(Br)cc2C#N)c1N.
What is the InChIKey of 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromobenzonitrile?
The InChIKey is FBDCYSFMGVBVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5/c1-18-12(15)9(7-17-18)6-16-11-3-2-10(13)4-8(11)5-14/h2-4,7,16H,6,15H2,1H3.
What are the key properties of 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromobenzonitrile?
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromobenzonitrile has a molecular weight of 306.17 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromobenzonitrile is sourced from PubChem (CID 114894110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).