3-(3,4-dimethoxyphenyl)-2-phenyl-1H-pyrazol-5-one

C17H16N2O3 — CID 86068483

IUPAC3-(3,4-dimethoxyphenyl)-2-phenyl-1H-pyrazol-5-one
SMILESCOc1ccc(-c2cc(=O)[nH]n2-c2ccccc2)cc1OC
InChIInChI=1S/C17H16N2O3/c1-21-15-9-8-12(10-16(15)22-2)14-11-17(20)18-19(14)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,18,20)
InChIKeyMXWOVQFXYSQZJS-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.85
Rot. Bonds4

About 3-(3,4-dimethoxyphenyl)-2-phenyl-1H-pyrazol-5-one

3-(3,4-dimethoxyphenyl)-2-phenyl-1H-pyrazol-5-one (PubChem CID 86068483) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-phenyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-phenyl-1H-pyrazol-5-one
PubChem CID86068483
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name3-(3,4-dimethoxyphenyl)-2-phenyl-1H-pyrazol-5-one
SMILESCOc1ccc(-c2cc(=O)[nH]n2-c2ccccc2)cc1OC
InChIInChI=1S/C17H16N2O3/c1-21-15-9-8-12(10-16(15)22-2)14-11-17(20)18-19(14)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,18,20)
InChIKeyMXWOVQFXYSQZJS-UHFFFAOYSA-N
XLogP2.85
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-phenyl-1H-pyrazol-5-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-phenyl-1H-pyrazol-5-one (CID 86068483) is 3-(3,4-dimethoxyphenyl)-2-phenyl-1H-pyrazol-5-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-phenyl-1H-pyrazol-5-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-phenyl-1H-pyrazol-5-one is COc1ccc(-c2cc(=O)[nH]n2-c2ccccc2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-phenyl-1H-pyrazol-5-one?
The InChIKey is MXWOVQFXYSQZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-21-15-9-8-12(10-16(15)22-2)14-11-17(20)18-19(14)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,18,20).
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-phenyl-1H-pyrazol-5-one?
3-(3,4-dimethoxyphenyl)-2-phenyl-1H-pyrazol-5-one has a molecular weight of 296.33 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2-phenyl-1H-pyrazol-5-one is sourced from PubChem (CID 86068483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).