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

C12H12BrN5 — CID 114905636

IUPAC2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-bromobenzonitrile
SMILESCn1ncc(CNc2cc(Br)ccc2C#N)c1N
InChIInChI=1S/C12H12BrN5/c1-18-12(15)9(7-17-18)6-16-11-4-10(13)3-2-8(11)5-14/h2-4,7,16H,6,15H2,1H3
InChIKeyCZLUKUMHNLENRG-UHFFFAOYSA-N
MW306.17 g/mol
LogP2.25
Rot. Bonds3

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

2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-bromobenzonitrile (PubChem CID 114905636) 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]-4-bromobenzonitrile.

Molecular Properties

Compound Name2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-bromobenzonitrile
PubChem CID114905636
Molecular FormulaC12H12BrN5
Molecular Weight306.17 g/mol
Exact Mass305.03
IUPAC Name2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-bromobenzonitrile
SMILESCn1ncc(CNc2cc(Br)ccc2C#N)c1N
InChIInChI=1S/C12H12BrN5/c1-18-12(15)9(7-17-18)6-16-11-4-10(13)3-2-8(11)5-14/h2-4,7,16H,6,15H2,1H3
InChIKeyCZLUKUMHNLENRG-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]-5-bromobenzonitrile
CID 114894110
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-methylbenzonitrile
CID 79523434
2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile
CID 114906877
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]pyridine-3-carbonitrile
CID 79524488
4-bromo-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
CID 114901997
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-6-chlorobenzonitrile
CID 79523799
4-bromo-2-[(2,5-dimethylphenyl)methylamino]benzonitrile
CID 107797250
4-bromo-2-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107797851
4-bromo-2-[(1-methylpyrrol-2-yl)methylamino]benzonitrile
CID 107797406
5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylaniline
CID 79579238
4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile
CID 24903115
4-bromo-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
CID 114170832

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-bromobenzonitrile?
The IUPAC name of 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-bromobenzonitrile (CID 114905636) is 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-bromobenzonitrile.
What is the SMILES notation for 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-bromobenzonitrile?
The canonical SMILES for 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-bromobenzonitrile is Cn1ncc(CNc2cc(Br)ccc2C#N)c1N.
What is the InChIKey of 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-bromobenzonitrile?
The InChIKey is CZLUKUMHNLENRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5/c1-18-12(15)9(7-17-18)6-16-11-4-10(13)3-2-8(11)5-14/h2-4,7,16H,6,15H2,1H3.
What are the key properties of 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-bromobenzonitrile?
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-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]-4-bromobenzonitrile is sourced from PubChem (CID 114905636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).