2-bromo-5-methyl-1H-pyrazol-3-one

C4H5BrN2O — CID 54064267

IUPAC2-bromo-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(Br)[nH]1
InChIInChI=1S/C4H5BrN2O/c1-3-2-4(8)7(5)6-3/h2,6H,1H3
InChIKeyMBVVBDBUQOATGQ-UHFFFAOYSA-N
MW177.00 g/mol
LogP0.64
Rot. Bonds

About 2-bromo-5-methyl-1H-pyrazol-3-one

2-bromo-5-methyl-1H-pyrazol-3-one (PubChem CID 54064267) has the molecular formula C4H5BrN2O and a molecular weight of 177.00 g/mol. Its IUPAC name is 2-bromo-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-bromo-5-methyl-1H-pyrazol-3-one
PubChem CID54064267
Molecular FormulaC4H5BrN2O
Molecular Weight177.00 g/mol
Exact Mass175.96
IUPAC Name2-bromo-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(Br)[nH]1
InChIInChI=1S/C4H5BrN2O/c1-3-2-4(8)7(5)6-3/h2,6H,1H3
InChIKeyMBVVBDBUQOATGQ-UHFFFAOYSA-N
XLogP0.64
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.00
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-bromo-5-methyl-1H-pyrazol-3-one (CID 54064267) is 2-bromo-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-bromo-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-bromo-5-methyl-1H-pyrazol-3-one is Cc1cc(=O)n(Br)[nH]1.
What is the InChIKey of 2-bromo-5-methyl-1H-pyrazol-3-one?
The InChIKey is MBVVBDBUQOATGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrN2O/c1-3-2-4(8)7(5)6-3/h2,6H,1H3.
What are the key properties of 2-bromo-5-methyl-1H-pyrazol-3-one?
2-bromo-5-methyl-1H-pyrazol-3-one has a molecular weight of 177.00 g/mol, XLogP of 0.64, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 54064267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).