[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-phenylmethanone

C17H15BrN2O2 — CID 2859494

IUPAC[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-phenylmethanone
SMILESCC1=NN(C(=O)c2ccccc2)C(O)(c2ccc(Br)cc2)C1
InChIInChI=1S/C17H15BrN2O2/c1-12-11-17(22,14-7-9-15(18)10-8-14)20(19-12)16(21)13-5-3-2-4-6-13/h2-10,22H,11H2,1H3
InChIKeyIBHKKYXUONJOEJ-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.52
Rot. Bonds2

About [5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-phenylmethanone

[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-phenylmethanone (PubChem CID 2859494) has the molecular formula C17H15BrN2O2 and a molecular weight of 359.22 g/mol. Its IUPAC name is [5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-phenylmethanone
PubChem CID2859494
Molecular FormulaC17H15BrN2O2
Molecular Weight359.22 g/mol
Exact Mass358.03
IUPAC Name[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-phenylmethanone
SMILESCC1=NN(C(=O)c2ccccc2)C(O)(c2ccc(Br)cc2)C1
InChIInChI=1S/C17H15BrN2O2/c1-12-11-17(22,14-7-9-15(18)10-8-14)20(19-12)16(21)13-5-3-2-4-6-13/h2-10,22H,11H2,1H3
InChIKeyIBHKKYXUONJOEJ-UHFFFAOYSA-N
XLogP3.52
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-phenylmethanone?
The IUPAC name of [5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-phenylmethanone (CID 2859494) is [5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-phenylmethanone.
What is the SMILES notation for [5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-phenylmethanone?
The canonical SMILES for [5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-phenylmethanone is CC1=NN(C(=O)c2ccccc2)C(O)(c2ccc(Br)cc2)C1.
What is the InChIKey of [5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-phenylmethanone?
The InChIKey is IBHKKYXUONJOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O2/c1-12-11-17(22,14-7-9-15(18)10-8-14)20(19-12)16(21)13-5-3-2-4-6-13/h2-10,22H,11H2,1H3.
What are the key properties of [5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-phenylmethanone?
[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-phenylmethanone has a molecular weight of 359.22 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-phenylmethanone is sourced from PubChem (CID 2859494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).