5-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one

C20H22N2O6 — CID 46886111

IUPAC5-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one
SMILESCOc1ccc(-c2[nH][nH]c(=O)c2-c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C20H22N2O6/c1-24-13-7-6-11(8-14(13)25-2)18-17(20(23)22-21-18)12-9-15(26-3)19(28-5)16(10-12)27-4/h6-10H,1-5H3,(H2,21,22,23)
InChIKeyBUEMYFMQHDBXHP-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.08
Rot. Bonds7

About 5-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one

5-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one (PubChem CID 46886111) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one
PubChem CID46886111
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name5-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one
SMILESCOc1ccc(-c2[nH][nH]c(=O)c2-c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C20H22N2O6/c1-24-13-7-6-11(8-14(13)25-2)18-17(20(23)22-21-18)12-9-15(26-3)19(28-5)16(10-12)27-4/h6-10H,1-5H3,(H2,21,22,23)
InChIKeyBUEMYFMQHDBXHP-UHFFFAOYSA-N
XLogP3.08
TPSA94.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one (CID 46886111) is 5-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one is COc1ccc(-c2[nH][nH]c(=O)c2-c2cc(OC)c(OC)c(OC)c2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one?
The InChIKey is BUEMYFMQHDBXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-24-13-7-6-11(8-14(13)25-2)18-17(20(23)22-21-18)12-9-15(26-3)19(28-5)16(10-12)27-4/h6-10H,1-5H3,(H2,21,22,23).
What are the key properties of 5-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one?
5-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one has a molecular weight of 386.40 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 46886111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).