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

C21H20N2O3 — CID 71570206

IUPAC4-(3,4-dimethoxyphenyl)-6-phenyl-1,2,4,5-tetrahydroindazol-3-one
SMILESCOc1ccc(C2CC(c3ccccc3)=Cc3[nH][nH]c(=O)c32)cc1OC
InChIInChI=1S/C21H20N2O3/c1-25-18-9-8-14(12-19(18)26-2)16-10-15(13-6-4-3-5-7-13)11-17-20(16)21(24)23-22-17/h3-9,11-12,16H,10H2,1-2H3,(H2,22,23,24)
InChIKeyPYHNFNNRLIMZOF-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.80
Rot. Bonds4

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

4-(3,4-dimethoxyphenyl)-6-phenyl-1,2,4,5-tetrahydroindazol-3-one (PubChem CID 71570206) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-6-phenyl-1,2,4,5-tetrahydroindazol-3-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-6-phenyl-1,2,4,5-tetrahydroindazol-3-one
PubChem CID71570206
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name4-(3,4-dimethoxyphenyl)-6-phenyl-1,2,4,5-tetrahydroindazol-3-one
SMILESCOc1ccc(C2CC(c3ccccc3)=Cc3[nH][nH]c(=O)c32)cc1OC
InChIInChI=1S/C21H20N2O3/c1-25-18-9-8-14(12-19(18)26-2)16-10-15(13-6-4-3-5-7-13)11-17-20(16)21(24)23-22-17/h3-9,11-12,16H,10H2,1-2H3,(H2,22,23,24)
InChIKeyPYHNFNNRLIMZOF-UHFFFAOYSA-N
XLogP3.80
TPSA67.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-6-phenyl-1,2,4,5-tetrahydroindazol-3-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-6-phenyl-1,2,4,5-tetrahydroindazol-3-one (CID 71570206) is 4-(3,4-dimethoxyphenyl)-6-phenyl-1,2,4,5-tetrahydroindazol-3-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-6-phenyl-1,2,4,5-tetrahydroindazol-3-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-6-phenyl-1,2,4,5-tetrahydroindazol-3-one is COc1ccc(C2CC(c3ccccc3)=Cc3[nH][nH]c(=O)c32)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-6-phenyl-1,2,4,5-tetrahydroindazol-3-one?
The InChIKey is PYHNFNNRLIMZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-25-18-9-8-14(12-19(18)26-2)16-10-15(13-6-4-3-5-7-13)11-17-20(16)21(24)23-22-17/h3-9,11-12,16H,10H2,1-2H3,(H2,22,23,24).
What are the key properties of 4-(3,4-dimethoxyphenyl)-6-phenyl-1,2,4,5-tetrahydroindazol-3-one?
4-(3,4-dimethoxyphenyl)-6-phenyl-1,2,4,5-tetrahydroindazol-3-one has a molecular weight of 348.40 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-6-phenyl-1,2,4,5-tetrahydroindazol-3-one is sourced from PubChem (CID 71570206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).