2-(4-bromophenyl)-5-propan-2-yl-4H-pyrazol-3-one

C12H13BrN2O — CID 43114674

IUPAC2-(4-bromophenyl)-5-propan-2-yl-4H-pyrazol-3-one
SMILESCC(C)C1=NN(c2ccc(Br)cc2)C(=O)C1
InChIInChI=1S/C12H13BrN2O/c1-8(2)11-7-12(16)15(14-11)10-5-3-9(13)4-6-10/h3-6,8H,7H2,1-2H3
InChIKeyIOQRNVBGAMFETG-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.20
Rot. Bonds2

About 2-(4-bromophenyl)-5-propan-2-yl-4H-pyrazol-3-one

2-(4-bromophenyl)-5-propan-2-yl-4H-pyrazol-3-one (PubChem CID 43114674) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-propan-2-yl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-propan-2-yl-4H-pyrazol-3-one
PubChem CID43114674
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name2-(4-bromophenyl)-5-propan-2-yl-4H-pyrazol-3-one
SMILESCC(C)C1=NN(c2ccc(Br)cc2)C(=O)C1
InChIInChI=1S/C12H13BrN2O/c1-8(2)11-7-12(16)15(14-11)10-5-3-9(13)4-6-10/h3-6,8H,7H2,1-2H3
InChIKeyIOQRNVBGAMFETG-UHFFFAOYSA-N
XLogP3.20
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-propan-2-yl-4H-pyrazol-3-one?
The IUPAC name of 2-(4-bromophenyl)-5-propan-2-yl-4H-pyrazol-3-one (CID 43114674) is 2-(4-bromophenyl)-5-propan-2-yl-4H-pyrazol-3-one.
What is the SMILES notation for 2-(4-bromophenyl)-5-propan-2-yl-4H-pyrazol-3-one?
The canonical SMILES for 2-(4-bromophenyl)-5-propan-2-yl-4H-pyrazol-3-one is CC(C)C1=NN(c2ccc(Br)cc2)C(=O)C1.
What is the InChIKey of 2-(4-bromophenyl)-5-propan-2-yl-4H-pyrazol-3-one?
The InChIKey is IOQRNVBGAMFETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-8(2)11-7-12(16)15(14-11)10-5-3-9(13)4-6-10/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-5-propan-2-yl-4H-pyrazol-3-one?
2-(4-bromophenyl)-5-propan-2-yl-4H-pyrazol-3-one has a molecular weight of 281.15 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-propan-2-yl-4H-pyrazol-3-one is sourced from PubChem (CID 43114674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).