4-bromo-2,5-dimethyl-1H-pyrazol-3-one

C5H7BrN2O — CID 14711366

IUPAC4-bromo-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1Br
InChIInChI=1S/C5H7BrN2O/c1-3-4(6)5(9)8(2)7-3/h7H,1-2H3
InChIKeyYLKIBPZYSQAPTH-UHFFFAOYSA-N
MW191.03 g/mol
LogP0.78
Rot. Bonds

About 4-bromo-2,5-dimethyl-1H-pyrazol-3-one

4-bromo-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 14711366) has the molecular formula C5H7BrN2O and a molecular weight of 191.03 g/mol. Its IUPAC name is 4-bromo-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-bromo-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID14711366
Molecular FormulaC5H7BrN2O
Molecular Weight191.03 g/mol
Exact Mass189.97
IUPAC Name4-bromo-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1Br
InChIInChI=1S/C5H7BrN2O/c1-3-4(6)5(9)8(2)7-3/h7H,1-2H3
InChIKeyYLKIBPZYSQAPTH-UHFFFAOYSA-N
XLogP0.78
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.03
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-bromo-2,5-dimethyl-1H-pyrazol-3-one (CID 14711366) is 4-bromo-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-bromo-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-bromo-2,5-dimethyl-1H-pyrazol-3-one is Cc1[nH]n(C)c(=O)c1Br.
What is the InChIKey of 4-bromo-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is YLKIBPZYSQAPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrN2O/c1-3-4(6)5(9)8(2)7-3/h7H,1-2H3.
What are the key properties of 4-bromo-2,5-dimethyl-1H-pyrazol-3-one?
4-bromo-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 191.03 g/mol, XLogP of 0.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 14711366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).