4-(5-amino-1H-pyrazol-4-yl)-2-bromo-3,5,6-trimethylphenol

C12H14BrN3O — CID 115112089

IUPAC4-(5-amino-1H-pyrazol-4-yl)-2-bromo-3,5,6-trimethylphenol
SMILESCc1c(C)c(-c2cn[nH]c2N)c(C)c(Br)c1O
InChIInChI=1S/C12H14BrN3O/c1-5-6(2)11(17)10(13)7(3)9(5)8-4-15-16-12(8)14/h4,17H,1-3H3,(H3,14,15,16)
InChIKeyCJPJOXBRIDXJHK-UHFFFAOYSA-N
MW296.17 g/mol
LogP3.05
Rot. Bonds1

About 4-(5-amino-1H-pyrazol-4-yl)-2-bromo-3,5,6-trimethylphenol

4-(5-amino-1H-pyrazol-4-yl)-2-bromo-3,5,6-trimethylphenol (PubChem CID 115112089) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 4-(5-amino-1H-pyrazol-4-yl)-2-bromo-3,5,6-trimethylphenol.

Molecular Properties

Compound Name4-(5-amino-1H-pyrazol-4-yl)-2-bromo-3,5,6-trimethylphenol
PubChem CID115112089
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name4-(5-amino-1H-pyrazol-4-yl)-2-bromo-3,5,6-trimethylphenol
SMILESCc1c(C)c(-c2cn[nH]c2N)c(C)c(Br)c1O
InChIInChI=1S/C12H14BrN3O/c1-5-6(2)11(17)10(13)7(3)9(5)8-4-15-16-12(8)14/h4,17H,1-3H3,(H3,14,15,16)
InChIKeyCJPJOXBRIDXJHK-UHFFFAOYSA-N
XLogP3.05
TPSA74.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-1H-pyrazol-4-yl)-2-bromo-3,5,6-trimethylphenol?
The IUPAC name of 4-(5-amino-1H-pyrazol-4-yl)-2-bromo-3,5,6-trimethylphenol (CID 115112089) is 4-(5-amino-1H-pyrazol-4-yl)-2-bromo-3,5,6-trimethylphenol.
What is the SMILES notation for 4-(5-amino-1H-pyrazol-4-yl)-2-bromo-3,5,6-trimethylphenol?
The canonical SMILES for 4-(5-amino-1H-pyrazol-4-yl)-2-bromo-3,5,6-trimethylphenol is Cc1c(C)c(-c2cn[nH]c2N)c(C)c(Br)c1O.
What is the InChIKey of 4-(5-amino-1H-pyrazol-4-yl)-2-bromo-3,5,6-trimethylphenol?
The InChIKey is CJPJOXBRIDXJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-5-6(2)11(17)10(13)7(3)9(5)8-4-15-16-12(8)14/h4,17H,1-3H3,(H3,14,15,16).
What are the key properties of 4-(5-amino-1H-pyrazol-4-yl)-2-bromo-3,5,6-trimethylphenol?
4-(5-amino-1H-pyrazol-4-yl)-2-bromo-3,5,6-trimethylphenol has a molecular weight of 296.17 g/mol, XLogP of 3.05, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-1H-pyrazol-4-yl)-2-bromo-3,5,6-trimethylphenol is sourced from PubChem (CID 115112089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).