2-(5-bromofuran-2-yl)-5-methyl-1H-pyrazol-3-one

C8H7BrN2O2 — CID 98771391

IUPAC2-(5-bromofuran-2-yl)-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(-c2ccc(Br)o2)[nH]1
InChIInChI=1S/C8H7BrN2O2/c1-5-4-7(12)11(10-5)8-3-2-6(9)13-8/h2-4,10H,1H3
InChIKeyVXBFARWVDPRRBL-UHFFFAOYSA-N
MW243.06 g/mol
LogP1.83
Rot. Bonds1

About 2-(5-bromofuran-2-yl)-5-methyl-1H-pyrazol-3-one

2-(5-bromofuran-2-yl)-5-methyl-1H-pyrazol-3-one (PubChem CID 98771391) has the molecular formula C8H7BrN2O2 and a molecular weight of 243.06 g/mol. Its IUPAC name is 2-(5-bromofuran-2-yl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(5-bromofuran-2-yl)-5-methyl-1H-pyrazol-3-one
PubChem CID98771391
Molecular FormulaC8H7BrN2O2
Molecular Weight243.06 g/mol
Exact Mass241.97
IUPAC Name2-(5-bromofuran-2-yl)-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(-c2ccc(Br)o2)[nH]1
InChIInChI=1S/C8H7BrN2O2/c1-5-4-7(12)11(10-5)8-3-2-6(9)13-8/h2-4,10H,1H3
InChIKeyVXBFARWVDPRRBL-UHFFFAOYSA-N
XLogP1.83
TPSA50.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.06
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromofuran-2-yl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(5-bromofuran-2-yl)-5-methyl-1H-pyrazol-3-one (CID 98771391) is 2-(5-bromofuran-2-yl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(5-bromofuran-2-yl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(5-bromofuran-2-yl)-5-methyl-1H-pyrazol-3-one is Cc1cc(=O)n(-c2ccc(Br)o2)[nH]1.
What is the InChIKey of 2-(5-bromofuran-2-yl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is VXBFARWVDPRRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O2/c1-5-4-7(12)11(10-5)8-3-2-6(9)13-8/h2-4,10H,1H3.
What are the key properties of 2-(5-bromofuran-2-yl)-5-methyl-1H-pyrazol-3-one?
2-(5-bromofuran-2-yl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 243.06 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromofuran-2-yl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 98771391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).