4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

C11H10BrFN2O — CID 58836581

IUPAC4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1Cc1ccc(Br)cc1F
InChIInChI=1S/C11H10BrFN2O/c1-6-9(11(16)15-14-6)4-7-2-3-8(12)5-10(7)13/h2-3,5H,4H2,1H3,(H2,14,15,16)
InChIKeyTZMFWWOZLJYKOQ-UHFFFAOYSA-N
MW285.12 g/mol
LogP2.50
Rot. Bonds2

About 4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 58836581) has the molecular formula C11H10BrFN2O and a molecular weight of 285.12 g/mol. Its IUPAC name is 4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID58836581
Molecular FormulaC11H10BrFN2O
Molecular Weight285.12 g/mol
Exact Mass284.00
IUPAC Name4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1Cc1ccc(Br)cc1F
InChIInChI=1S/C11H10BrFN2O/c1-6-9(11(16)15-14-6)4-7-2-3-8(12)5-10(7)13/h2-3,5H,4H2,1H3,(H2,14,15,16)
InChIKeyTZMFWWOZLJYKOQ-UHFFFAOYSA-N
XLogP2.50
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.12
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 58836581) is 4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1Cc1ccc(Br)cc1F.
What is the InChIKey of 4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is TZMFWWOZLJYKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN2O/c1-6-9(11(16)15-14-6)4-7-2-3-8(12)5-10(7)13/h2-3,5H,4H2,1H3,(H2,14,15,16).
What are the key properties of 4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 285.12 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 58836581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).