(3-bromo-4-methylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone

C13H13BrN2O — CID 675749

IUPAC(3-bromo-4-methylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1cc(C)n(C(=O)c2ccc(C)c(Br)c2)n1
InChIInChI=1S/C13H13BrN2O/c1-8-4-5-11(7-12(8)14)13(17)16-10(3)6-9(2)15-16/h4-7H,1-3H3
InChIKeyOGQYSDBPQYKQTK-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.26
Rot. Bonds1

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

(3-bromo-4-methylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone (PubChem CID 675749) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is (3-bromo-4-methylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-methylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone
PubChem CID675749
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name(3-bromo-4-methylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1cc(C)n(C(=O)c2ccc(C)c(Br)c2)n1
InChIInChI=1S/C13H13BrN2O/c1-8-4-5-11(7-12(8)14)13(17)16-10(3)6-9(2)15-16/h4-7H,1-3H3
InChIKeyOGQYSDBPQYKQTK-UHFFFAOYSA-N
XLogP3.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
The IUPAC name of (3-bromo-4-methylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone (CID 675749) is (3-bromo-4-methylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone.
What is the SMILES notation for (3-bromo-4-methylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
The canonical SMILES for (3-bromo-4-methylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone is Cc1cc(C)n(C(=O)c2ccc(C)c(Br)c2)n1.
What is the InChIKey of (3-bromo-4-methylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
The InChIKey is OGQYSDBPQYKQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c1-8-4-5-11(7-12(8)14)13(17)16-10(3)6-9(2)15-16/h4-7H,1-3H3.
What are the key properties of (3-bromo-4-methylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
(3-bromo-4-methylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone has a molecular weight of 293.16 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone is sourced from PubChem (CID 675749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).