4-(5-amino-1-methylpyrazol-3-yl)-2-bromo-3,5-dimethylphenol

C12H14BrN3O — CID 137003446

IUPAC4-(5-amino-1-methylpyrazol-3-yl)-2-bromo-3,5-dimethylphenol
SMILESCc1cc(O)c(Br)c(C)c1-c1cc(N)n(C)n1
InChIInChI=1S/C12H14BrN3O/c1-6-4-9(17)12(13)7(2)11(6)8-5-10(14)16(3)15-8/h4-5,17H,14H2,1-3H3
InChIKeyNGPWXZVZSNRBKN-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.75
Rot. Bonds1

About 4-(5-amino-1-methylpyrazol-3-yl)-2-bromo-3,5-dimethylphenol

4-(5-amino-1-methylpyrazol-3-yl)-2-bromo-3,5-dimethylphenol (PubChem CID 137003446) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 4-(5-amino-1-methylpyrazol-3-yl)-2-bromo-3,5-dimethylphenol.

Molecular Properties

Compound Name4-(5-amino-1-methylpyrazol-3-yl)-2-bromo-3,5-dimethylphenol
PubChem CID137003446
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name4-(5-amino-1-methylpyrazol-3-yl)-2-bromo-3,5-dimethylphenol
SMILESCc1cc(O)c(Br)c(C)c1-c1cc(N)n(C)n1
InChIInChI=1S/C12H14BrN3O/c1-6-4-9(17)12(13)7(2)11(6)8-5-10(14)16(3)15-8/h4-5,17H,14H2,1-3H3
InChIKeyNGPWXZVZSNRBKN-UHFFFAOYSA-N
XLogP2.75
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-1-methylpyrazol-3-yl)-2-bromo-3,5-dimethylphenol?
The IUPAC name of 4-(5-amino-1-methylpyrazol-3-yl)-2-bromo-3,5-dimethylphenol (CID 137003446) is 4-(5-amino-1-methylpyrazol-3-yl)-2-bromo-3,5-dimethylphenol.
What is the SMILES notation for 4-(5-amino-1-methylpyrazol-3-yl)-2-bromo-3,5-dimethylphenol?
The canonical SMILES for 4-(5-amino-1-methylpyrazol-3-yl)-2-bromo-3,5-dimethylphenol is Cc1cc(O)c(Br)c(C)c1-c1cc(N)n(C)n1.
What is the InChIKey of 4-(5-amino-1-methylpyrazol-3-yl)-2-bromo-3,5-dimethylphenol?
The InChIKey is NGPWXZVZSNRBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-6-4-9(17)12(13)7(2)11(6)8-5-10(14)16(3)15-8/h4-5,17H,14H2,1-3H3.
What are the key properties of 4-(5-amino-1-methylpyrazol-3-yl)-2-bromo-3,5-dimethylphenol?
4-(5-amino-1-methylpyrazol-3-yl)-2-bromo-3,5-dimethylphenol has a molecular weight of 296.17 g/mol, XLogP of 2.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-1-methylpyrazol-3-yl)-2-bromo-3,5-dimethylphenol is sourced from PubChem (CID 137003446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).