2-(2-bromophenyl)-5-methyl-4-(2-oxopropyl)-4H-pyrazol-3-one

C13H13BrN2O2 — CID 116817746

IUPAC2-(2-bromophenyl)-5-methyl-4-(2-oxopropyl)-4H-pyrazol-3-one
SMILESCC(=O)CC1C(=O)N(c2ccccc2Br)N=C1C
InChIInChI=1S/C13H13BrN2O2/c1-8(17)7-10-9(2)15-16(13(10)18)12-6-4-3-5-11(12)14/h3-6,10H,7H2,1-2H3
InChIKeyQQAKAUYFZBYLMI-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.77
Rot. Bonds3

About 2-(2-bromophenyl)-5-methyl-4-(2-oxopropyl)-4H-pyrazol-3-one

2-(2-bromophenyl)-5-methyl-4-(2-oxopropyl)-4H-pyrazol-3-one (PubChem CID 116817746) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-methyl-4-(2-oxopropyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-methyl-4-(2-oxopropyl)-4H-pyrazol-3-one
PubChem CID116817746
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name2-(2-bromophenyl)-5-methyl-4-(2-oxopropyl)-4H-pyrazol-3-one
SMILESCC(=O)CC1C(=O)N(c2ccccc2Br)N=C1C
InChIInChI=1S/C13H13BrN2O2/c1-8(17)7-10-9(2)15-16(13(10)18)12-6-4-3-5-11(12)14/h3-6,10H,7H2,1-2H3
InChIKeyQQAKAUYFZBYLMI-UHFFFAOYSA-N
XLogP2.77
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5-methyl-4-(2-oxopropyl)-4H-pyrazol-3-one?
The IUPAC name of 2-(2-bromophenyl)-5-methyl-4-(2-oxopropyl)-4H-pyrazol-3-one (CID 116817746) is 2-(2-bromophenyl)-5-methyl-4-(2-oxopropyl)-4H-pyrazol-3-one.
What is the SMILES notation for 2-(2-bromophenyl)-5-methyl-4-(2-oxopropyl)-4H-pyrazol-3-one?
The canonical SMILES for 2-(2-bromophenyl)-5-methyl-4-(2-oxopropyl)-4H-pyrazol-3-one is CC(=O)CC1C(=O)N(c2ccccc2Br)N=C1C.
What is the InChIKey of 2-(2-bromophenyl)-5-methyl-4-(2-oxopropyl)-4H-pyrazol-3-one?
The InChIKey is QQAKAUYFZBYLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-8(17)7-10-9(2)15-16(13(10)18)12-6-4-3-5-11(12)14/h3-6,10H,7H2,1-2H3.
What are the key properties of 2-(2-bromophenyl)-5-methyl-4-(2-oxopropyl)-4H-pyrazol-3-one?
2-(2-bromophenyl)-5-methyl-4-(2-oxopropyl)-4H-pyrazol-3-one has a molecular weight of 309.16 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5-methyl-4-(2-oxopropyl)-4H-pyrazol-3-one is sourced from PubChem (CID 116817746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).