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

C13H13BrN2O2 — CID 833076

IUPAC(3-bromo-4-methoxyphenyl)-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCOc1ccc(C(=O)n2nc(C)cc2C)cc1Br
InChIInChI=1S/C13H13BrN2O2/c1-8-6-9(2)16(15-8)13(17)10-4-5-12(18-3)11(14)7-10/h4-7H,1-3H3
InChIKeyLEBYTPACTAJMOT-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.96
Rot. Bonds2

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

(3-bromo-4-methoxyphenyl)-(3,5-dimethylpyrazol-1-yl)methanone (PubChem CID 833076) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)-(3,5-dimethylpyrazol-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)-(3,5-dimethylpyrazol-1-yl)methanone
PubChem CID833076
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name(3-bromo-4-methoxyphenyl)-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCOc1ccc(C(=O)n2nc(C)cc2C)cc1Br
InChIInChI=1S/C13H13BrN2O2/c1-8-6-9(2)16(15-8)13(17)10-4-5-12(18-3)11(14)7-10/h4-7H,1-3H3
InChIKeyLEBYTPACTAJMOT-UHFFFAOYSA-N
XLogP2.96
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
The IUPAC name of (3-bromo-4-methoxyphenyl)-(3,5-dimethylpyrazol-1-yl)methanone (CID 833076) is (3-bromo-4-methoxyphenyl)-(3,5-dimethylpyrazol-1-yl)methanone.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
The canonical SMILES for (3-bromo-4-methoxyphenyl)-(3,5-dimethylpyrazol-1-yl)methanone is COc1ccc(C(=O)n2nc(C)cc2C)cc1Br.
What is the InChIKey of (3-bromo-4-methoxyphenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
The InChIKey is LEBYTPACTAJMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-8-6-9(2)16(15-8)13(17)10-4-5-12(18-3)11(14)7-10/h4-7H,1-3H3.
What are the key properties of (3-bromo-4-methoxyphenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
(3-bromo-4-methoxyphenyl)-(3,5-dimethylpyrazol-1-yl)methanone has a molecular weight of 309.16 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)-(3,5-dimethylpyrazol-1-yl)methanone is sourced from PubChem (CID 833076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).