2-[(4-bromophenyl)methyl]-4-(hydroxymethyl)-1H-pyrazol-3-one

C11H11BrN2O2 — CID 115068926

IUPAC2-[(4-bromophenyl)methyl]-4-(hydroxymethyl)-1H-pyrazol-3-one
SMILESO=c1c(CO)c[nH]n1Cc1ccc(Br)cc1
InChIInChI=1S/C11H11BrN2O2/c12-10-3-1-8(2-4-10)6-14-11(16)9(7-15)5-13-14/h1-5,13,15H,6-7H2
InChIKeyJONQOKILIMNIPK-UHFFFAOYSA-N
MW283.12 g/mol
LogP1.48
Rot. Bonds3

About 2-[(4-bromophenyl)methyl]-4-(hydroxymethyl)-1H-pyrazol-3-one

2-[(4-bromophenyl)methyl]-4-(hydroxymethyl)-1H-pyrazol-3-one (PubChem CID 115068926) has the molecular formula C11H11BrN2O2 and a molecular weight of 283.12 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-4-(hydroxymethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-4-(hydroxymethyl)-1H-pyrazol-3-one
PubChem CID115068926
Molecular FormulaC11H11BrN2O2
Molecular Weight283.12 g/mol
Exact Mass282.00
IUPAC Name2-[(4-bromophenyl)methyl]-4-(hydroxymethyl)-1H-pyrazol-3-one
SMILESO=c1c(CO)c[nH]n1Cc1ccc(Br)cc1
InChIInChI=1S/C11H11BrN2O2/c12-10-3-1-8(2-4-10)6-14-11(16)9(7-15)5-13-14/h1-5,13,15H,6-7H2
InChIKeyJONQOKILIMNIPK-UHFFFAOYSA-N
XLogP1.48
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-one
CID 115068928
2-[(4-chlorophenyl)methyl]-4-(2-hydroxyethyl)-1H-pyrazol-3-one
CID 115068932
4-benzyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one
CID 23334322
2-[2-[(3-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]acetic acid
CID 115068857
2-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazol-3-one
CID 115068749
4-(hydroxymethyl)-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 115068748
[4-(4-bromophenyl)phenyl]methanol
CID 1393673
4-(aminomethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
CID 115068830
1-[(4-bromophenyl)methyl]-4-methylpyrazine-2,3-dione
CID 62886037
3-[(4-bromophenyl)methyl]-5-[(4-bromophenyl)methylidene]imidazolidine-2,4-dione
CID 3656604
1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 71732809
3-[(4-bromophenyl)methyl]-4-hydroxy-1,3-oxazol-2-one
CID 91522844

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-4-(hydroxymethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-[(4-bromophenyl)methyl]-4-(hydroxymethyl)-1H-pyrazol-3-one (CID 115068926) is 2-[(4-bromophenyl)methyl]-4-(hydroxymethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-4-(hydroxymethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-4-(hydroxymethyl)-1H-pyrazol-3-one is O=c1c(CO)c[nH]n1Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-4-(hydroxymethyl)-1H-pyrazol-3-one?
The InChIKey is JONQOKILIMNIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2/c12-10-3-1-8(2-4-10)6-14-11(16)9(7-15)5-13-14/h1-5,13,15H,6-7H2.
What are the key properties of 2-[(4-bromophenyl)methyl]-4-(hydroxymethyl)-1H-pyrazol-3-one?
2-[(4-bromophenyl)methyl]-4-(hydroxymethyl)-1H-pyrazol-3-one has a molecular weight of 283.12 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-4-(hydroxymethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 115068926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).