3-(3-bromo-5-methylphenyl)-1,4-dimethylpyrazol-5-amine

C12H14BrN3 — CID 104853069

IUPAC3-(3-bromo-5-methylphenyl)-1,4-dimethylpyrazol-5-amine
SMILESCc1cc(Br)cc(-c2nn(C)c(N)c2C)c1
InChIInChI=1S/C12H14BrN3/c1-7-4-9(6-10(13)5-7)11-8(2)12(14)16(3)15-11/h4-6H,14H2,1-3H3
InChIKeyOSHXCNJZSZQJLQ-UHFFFAOYSA-N
MW280.17 g/mol
LogP3.05
Rot. Bonds1

About 3-(3-bromo-5-methylphenyl)-1,4-dimethylpyrazol-5-amine

3-(3-bromo-5-methylphenyl)-1,4-dimethylpyrazol-5-amine (PubChem CID 104853069) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 3-(3-bromo-5-methylphenyl)-1,4-dimethylpyrazol-5-amine.

Molecular Properties

Compound Name3-(3-bromo-5-methylphenyl)-1,4-dimethylpyrazol-5-amine
PubChem CID104853069
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name3-(3-bromo-5-methylphenyl)-1,4-dimethylpyrazol-5-amine
SMILESCc1cc(Br)cc(-c2nn(C)c(N)c2C)c1
InChIInChI=1S/C12H14BrN3/c1-7-4-9(6-10(13)5-7)11-8(2)12(14)16(3)15-11/h4-6H,14H2,1-3H3
InChIKeyOSHXCNJZSZQJLQ-UHFFFAOYSA-N
XLogP3.05
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-methylphenyl)-1,4-dimethylpyrazol-5-amine?
The IUPAC name of 3-(3-bromo-5-methylphenyl)-1,4-dimethylpyrazol-5-amine (CID 104853069) is 3-(3-bromo-5-methylphenyl)-1,4-dimethylpyrazol-5-amine.
What is the SMILES notation for 3-(3-bromo-5-methylphenyl)-1,4-dimethylpyrazol-5-amine?
The canonical SMILES for 3-(3-bromo-5-methylphenyl)-1,4-dimethylpyrazol-5-amine is Cc1cc(Br)cc(-c2nn(C)c(N)c2C)c1.
What is the InChIKey of 3-(3-bromo-5-methylphenyl)-1,4-dimethylpyrazol-5-amine?
The InChIKey is OSHXCNJZSZQJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c1-7-4-9(6-10(13)5-7)11-8(2)12(14)16(3)15-11/h4-6H,14H2,1-3H3.
What are the key properties of 3-(3-bromo-5-methylphenyl)-1,4-dimethylpyrazol-5-amine?
3-(3-bromo-5-methylphenyl)-1,4-dimethylpyrazol-5-amine has a molecular weight of 280.17 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-methylphenyl)-1,4-dimethylpyrazol-5-amine is sourced from PubChem (CID 104853069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).