2-[(4-bromophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one

C12H13BrN2O — CID 63276809

IUPAC2-[(4-bromophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one
SMILESCC1=NN(Cc2ccc(Br)cc2)C(=O)C1C
InChIInChI=1S/C12H13BrN2O/c1-8-9(2)14-15(12(8)16)7-10-3-5-11(13)6-4-10/h3-6,8H,7H2,1-2H3
InChIKeyVJXDYTUIJHWPPL-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.80
Rot. Bonds2

About 2-[(4-bromophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one

2-[(4-bromophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one (PubChem CID 63276809) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one
PubChem CID63276809
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name2-[(4-bromophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one
SMILESCC1=NN(Cc2ccc(Br)cc2)C(=O)C1C
InChIInChI=1S/C12H13BrN2O/c1-8-9(2)14-15(12(8)16)7-10-3-5-11(13)6-4-10/h3-6,8H,7H2,1-2H3
InChIKeyVJXDYTUIJHWPPL-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one?
The IUPAC name of 2-[(4-bromophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one (CID 63276809) is 2-[(4-bromophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one is CC1=NN(Cc2ccc(Br)cc2)C(=O)C1C.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one?
The InChIKey is VJXDYTUIJHWPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-8-9(2)14-15(12(8)16)7-10-3-5-11(13)6-4-10/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one?
2-[(4-bromophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one has a molecular weight of 281.15 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one is sourced from PubChem (CID 63276809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).