6-phenyl-4-(3,4,5-trimethoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one

C22H22N2O4 — CID 71570356

IUPAC6-phenyl-4-(3,4,5-trimethoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one
SMILESCOc1cc(C2CC(c3ccccc3)=Cc3[nH][nH]c(=O)c32)cc(OC)c1OC
InChIInChI=1S/C22H22N2O4/c1-26-18-11-15(12-19(27-2)21(18)28-3)16-9-14(13-7-5-4-6-8-13)10-17-20(16)22(25)24-23-17/h4-8,10-12,16H,9H2,1-3H3,(H2,23,24,25)
InChIKeyDHLAVAADLFCNCZ-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.81
Rot. Bonds5

About 6-phenyl-4-(3,4,5-trimethoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one

6-phenyl-4-(3,4,5-trimethoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one (PubChem CID 71570356) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 6-phenyl-4-(3,4,5-trimethoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one.

Molecular Properties

Compound Name6-phenyl-4-(3,4,5-trimethoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one
PubChem CID71570356
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name6-phenyl-4-(3,4,5-trimethoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one
SMILESCOc1cc(C2CC(c3ccccc3)=Cc3[nH][nH]c(=O)c32)cc(OC)c1OC
InChIInChI=1S/C22H22N2O4/c1-26-18-11-15(12-19(27-2)21(18)28-3)16-9-14(13-7-5-4-6-8-13)10-17-20(16)22(25)24-23-17/h4-8,10-12,16H,9H2,1-3H3,(H2,23,24,25)
InChIKeyDHLAVAADLFCNCZ-UHFFFAOYSA-N
XLogP3.81
TPSA76.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-4-(3,4,5-trimethoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one?
The IUPAC name of 6-phenyl-4-(3,4,5-trimethoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one (CID 71570356) is 6-phenyl-4-(3,4,5-trimethoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one.
What is the SMILES notation for 6-phenyl-4-(3,4,5-trimethoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one?
The canonical SMILES for 6-phenyl-4-(3,4,5-trimethoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one is COc1cc(C2CC(c3ccccc3)=Cc3[nH][nH]c(=O)c32)cc(OC)c1OC.
What is the InChIKey of 6-phenyl-4-(3,4,5-trimethoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one?
The InChIKey is DHLAVAADLFCNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-26-18-11-15(12-19(27-2)21(18)28-3)16-9-14(13-7-5-4-6-8-13)10-17-20(16)22(25)24-23-17/h4-8,10-12,16H,9H2,1-3H3,(H2,23,24,25).
What are the key properties of 6-phenyl-4-(3,4,5-trimethoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one?
6-phenyl-4-(3,4,5-trimethoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one has a molecular weight of 378.43 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-4-(3,4,5-trimethoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one is sourced from PubChem (CID 71570356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).