2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one

C17H16N2O3 — CID 5311780

IUPAC2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
SMILESCOc1ccc(-c2cc(=O)n(-c3ccc(OC)cc3)[nH]2)cc1
InChIInChI=1S/C17H16N2O3/c1-21-14-7-3-12(4-8-14)16-11-17(20)19(18-16)13-5-9-15(22-2)10-6-13/h3-11,18H,1-2H3
InChIKeyZPQCYQSDZXHBRZ-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.85
Rot. Bonds4

About 2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one

2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one (PubChem CID 5311780) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
PubChem CID5311780
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
SMILESCOc1ccc(-c2cc(=O)n(-c3ccc(OC)cc3)[nH]2)cc1
InChIInChI=1S/C17H16N2O3/c1-21-14-7-3-12(4-8-14)16-11-17(20)19(18-16)13-5-9-15(22-2)10-6-13/h3-11,18H,1-2H3
InChIKeyZPQCYQSDZXHBRZ-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 2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one?
The IUPAC name of 2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one (CID 5311780) is 2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one is COc1ccc(-c2cc(=O)n(-c3ccc(OC)cc3)[nH]2)cc1.
What is the InChIKey of 2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one?
The InChIKey is ZPQCYQSDZXHBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-21-14-7-3-12(4-8-14)16-11-17(20)19(18-16)13-5-9-15(22-2)10-6-13/h3-11,18H,1-2H3.
What are the key properties of 2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one?
2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-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 2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 5311780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).