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

C18H17BrN2O2 — CID 2884291

IUPAC[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-phenylmethanone
SMILESCCC1=NN(C(=O)c2ccccc2)C(O)(c2ccc(Br)cc2)C1
InChIInChI=1S/C18H17BrN2O2/c1-2-16-12-18(23,14-8-10-15(19)11-9-14)21(20-16)17(22)13-6-4-3-5-7-13/h3-11,23H,2,12H2,1H3
InChIKeyYKUBHWIYXDFWPI-UHFFFAOYSA-N
MW373.25 g/mol
LogP3.91
Rot. Bonds3

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

[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-phenylmethanone (PubChem CID 2884291) has the molecular formula C18H17BrN2O2 and a molecular weight of 373.25 g/mol. Its IUPAC name is [5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-phenylmethanone
PubChem CID2884291
Molecular FormulaC18H17BrN2O2
Molecular Weight373.25 g/mol
Exact Mass372.05
IUPAC Name[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-phenylmethanone
SMILESCCC1=NN(C(=O)c2ccccc2)C(O)(c2ccc(Br)cc2)C1
InChIInChI=1S/C18H17BrN2O2/c1-2-16-12-18(23,14-8-10-15(19)11-9-14)21(20-16)17(22)13-6-4-3-5-7-13/h3-11,23H,2,12H2,1H3
InChIKeyYKUBHWIYXDFWPI-UHFFFAOYSA-N
XLogP3.91
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-phenylmethanone?
The IUPAC name of [5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-phenylmethanone (CID 2884291) is [5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-phenylmethanone.
What is the SMILES notation for [5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-phenylmethanone?
The canonical SMILES for [5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-phenylmethanone is CCC1=NN(C(=O)c2ccccc2)C(O)(c2ccc(Br)cc2)C1.
What is the InChIKey of [5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-phenylmethanone?
The InChIKey is YKUBHWIYXDFWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2/c1-2-16-12-18(23,14-8-10-15(19)11-9-14)21(20-16)17(22)13-6-4-3-5-7-13/h3-11,23H,2,12H2,1H3.
What are the key properties of [5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-phenylmethanone?
[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-phenylmethanone has a molecular weight of 373.25 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-phenylmethanone is sourced from PubChem (CID 2884291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).