3-amino-1-(4-bromo-2,6-dimethylphenyl)pyrazole-4-carbonitrile

C12H11BrN4 — CID 170974141

IUPAC3-amino-1-(4-bromo-2,6-dimethylphenyl)pyrazole-4-carbonitrile
SMILESCc1cc(Br)cc(C)c1-n1cc(C#N)c(N)n1
InChIInChI=1S/C12H11BrN4/c1-7-3-10(13)4-8(2)11(7)17-6-9(5-14)12(15)16-17/h3-4,6H,1-2H3,(H2,15,16)
InChIKeyIERXGROFZLOFAE-UHFFFAOYSA-N
MW291.15 g/mol
LogP2.71
Rot. Bonds1

About 3-amino-1-(4-bromo-2,6-dimethylphenyl)pyrazole-4-carbonitrile

3-amino-1-(4-bromo-2,6-dimethylphenyl)pyrazole-4-carbonitrile (PubChem CID 170974141) has the molecular formula C12H11BrN4 and a molecular weight of 291.15 g/mol. Its IUPAC name is 3-amino-1-(4-bromo-2,6-dimethylphenyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-1-(4-bromo-2,6-dimethylphenyl)pyrazole-4-carbonitrile
PubChem CID170974141
Molecular FormulaC12H11BrN4
Molecular Weight291.15 g/mol
Exact Mass290.02
IUPAC Name3-amino-1-(4-bromo-2,6-dimethylphenyl)pyrazole-4-carbonitrile
SMILESCc1cc(Br)cc(C)c1-n1cc(C#N)c(N)n1
InChIInChI=1S/C12H11BrN4/c1-7-3-10(13)4-8(2)11(7)17-6-9(5-14)12(15)16-17/h3-4,6H,1-2H3,(H2,15,16)
InChIKeyIERXGROFZLOFAE-UHFFFAOYSA-N
XLogP2.71
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-2-methylphenyl)-1H-pyrazole
CID 75422432
5-amino-1-(4-bromophenyl)-1H-pyrazole-4-carbonitrile
CID 219733
1-(4-bromo-2,6-dimethylphenyl)-4-(trifluoromethyl)-1H-pyrazole
CID 68156814
1-(4-Bromo-2,6-dimethylphenyl)-4-(fluoromethyl)pyrazole
CID 89743128
2-(3-Amino-4-bromopyrazol-1-yl)-5-(trifluoromethyl)benzonitrile
CID 61177190
2-(3-Amino-4-bromopyrazol-1-yl)-6-fluorobenzonitrile
CID 61177740
2-(3-Amino-4-bromopyrazol-1-yl)-5-fluorobenzonitrile
CID 63673318
2-(3-Amino-4-methylpyrazol-1-yl)-5-fluorobenzonitrile
CID 64039674
2-(3-Amino-4-methylpyrazol-1-yl)-6-fluorobenzonitrile
CID 64040089
2-(3-Amino-4-methylpyrazol-1-yl)-5-(trifluoromethyl)benzonitrile
CID 64041329
1-[4-Bromo-2-(trifluoromethyl)phenyl]pyrazol-3-amine
CID 65484994
4-Bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]pyrazol-3-amine
CID 65484996

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-bromo-2,6-dimethylphenyl)pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-1-(4-bromo-2,6-dimethylphenyl)pyrazole-4-carbonitrile (CID 170974141) is 3-amino-1-(4-bromo-2,6-dimethylphenyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-1-(4-bromo-2,6-dimethylphenyl)pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-1-(4-bromo-2,6-dimethylphenyl)pyrazole-4-carbonitrile is Cc1cc(Br)cc(C)c1-n1cc(C#N)c(N)n1.
What is the InChIKey of 3-amino-1-(4-bromo-2,6-dimethylphenyl)pyrazole-4-carbonitrile?
The InChIKey is IERXGROFZLOFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4/c1-7-3-10(13)4-8(2)11(7)17-6-9(5-14)12(15)16-17/h3-4,6H,1-2H3,(H2,15,16).
What are the key properties of 3-amino-1-(4-bromo-2,6-dimethylphenyl)pyrazole-4-carbonitrile?
3-amino-1-(4-bromo-2,6-dimethylphenyl)pyrazole-4-carbonitrile has a molecular weight of 291.15 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-bromo-2,6-dimethylphenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 170974141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).