1-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one

C15H19BrN2O2 — CID 3115682

IUPAC1-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one
SMILESCCC1=NN(C(=O)C(C)C)C(O)(c2ccc(Br)cc2)C1
InChIInChI=1S/C15H19BrN2O2/c1-4-13-9-15(20,11-5-7-12(16)8-6-11)18(17-13)14(19)10(2)3/h5-8,10,20H,4,9H2,1-3H3
InChIKeyAXACNLWEBOZPSW-UHFFFAOYSA-N
MW339.23 g/mol
LogP3.25
Rot. Bonds3

About 1-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one

1-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one (PubChem CID 3115682) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is 1-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one
PubChem CID3115682
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name1-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one
SMILESCCC1=NN(C(=O)C(C)C)C(O)(c2ccc(Br)cc2)C1
InChIInChI=1S/C15H19BrN2O2/c1-4-13-9-15(20,11-5-7-12(16)8-6-11)18(17-13)14(19)10(2)3/h5-8,10,20H,4,9H2,1-3H3
InChIKeyAXACNLWEBOZPSW-UHFFFAOYSA-N
XLogP3.25
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one (CID 3115682) is 1-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one is CCC1=NN(C(=O)C(C)C)C(O)(c2ccc(Br)cc2)C1.
What is the InChIKey of 1-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The InChIKey is AXACNLWEBOZPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-4-13-9-15(20,11-5-7-12(16)8-6-11)18(17-13)14(19)10(2)3/h5-8,10,20H,4,9H2,1-3H3.
What are the key properties of 1-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one?
1-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one has a molecular weight of 339.23 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 3115682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).