3-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrazol-5-one

C12H14N2O4 — CID 22353179

IUPAC3-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrazol-5-one
SMILESCOc1cc(C2=NNC(=O)C2)cc(OC)c1OC
InChIInChI=1S/C12H14N2O4/c1-16-9-4-7(8-6-11(15)14-13-8)5-10(17-2)12(9)18-3/h4-5H,6H2,1-3H3,(H,14,15)
InChIKeyXCRVBPZLDVOGLN-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.94
Rot. Bonds4

About 3-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrazol-5-one

3-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrazol-5-one (PubChem CID 22353179) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name3-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrazol-5-one
PubChem CID22353179
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name3-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrazol-5-one
SMILESCOc1cc(C2=NNC(=O)C2)cc(OC)c1OC
InChIInChI=1S/C12H14N2O4/c1-16-9-4-7(8-6-11(15)14-13-8)5-10(17-2)12(9)18-3/h4-5H,6H2,1-3H3,(H,14,15)
InChIKeyXCRVBPZLDVOGLN-UHFFFAOYSA-N
XLogP0.94
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrazol-5-one?
The IUPAC name of 3-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrazol-5-one (CID 22353179) is 3-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 3-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrazol-5-one?
The canonical SMILES for 3-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrazol-5-one is COc1cc(C2=NNC(=O)C2)cc(OC)c1OC.
What is the InChIKey of 3-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrazol-5-one?
The InChIKey is XCRVBPZLDVOGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-16-9-4-7(8-6-11(15)14-13-8)5-10(17-2)12(9)18-3/h4-5H,6H2,1-3H3,(H,14,15).
What are the key properties of 3-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrazol-5-one?
3-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrazol-5-one has a molecular weight of 250.25 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 22353179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).