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

C23H24N2O4 — CID 71570505

IUPAC6-(4-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one
SMILESCOc1cc(C2CC(c3ccc(C)cc3)=Cc3[nH][nH]c(=O)c32)cc(OC)c1OC
InChIInChI=1S/C23H24N2O4/c1-13-5-7-14(8-6-13)15-9-17(21-18(10-15)24-25-23(21)26)16-11-19(27-2)22(29-4)20(12-16)28-3/h5-8,10-12,17H,9H2,1-4H3,(H2,24,25,26)
InChIKeyKMMBNCQOACWAAE-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.11
Rot. Bonds5

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

6-(4-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one (PubChem CID 71570505) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 6-(4-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one.

Molecular Properties

Compound Name6-(4-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one
PubChem CID71570505
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name6-(4-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one
SMILESCOc1cc(C2CC(c3ccc(C)cc3)=Cc3[nH][nH]c(=O)c32)cc(OC)c1OC
InChIInChI=1S/C23H24N2O4/c1-13-5-7-14(8-6-13)15-9-17(21-18(10-15)24-25-23(21)26)16-11-19(27-2)22(29-4)20(12-16)28-3/h5-8,10-12,17H,9H2,1-4H3,(H2,24,25,26)
InChIKeyKMMBNCQOACWAAE-UHFFFAOYSA-N
XLogP4.11
TPSA76.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4,4'-[(3,4,5-trimethoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 3148090
4,4'-[(3,4-diethoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 3152418
4-[(4-Ethoxy-3-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3774739
5-(3-Hydroxy-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one
CID 46865206
5-(3-Fluoro-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one
CID 46865207
5-(4-Methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one
CID 46865313
5-Naphthalen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one
CID 46886110
methyl 3-(4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate
CID 46886499
Hydrocinnamic acid, 3,4-dimethoxy-alpha-phenyl-, hydrazide
CID 42917
5-(3,4-Dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one
CID 46886111
methyl N-[[(E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamate
CID 46886446
3,4,5-trimethoxy-N'-(2-phenylbutanoyl)benzohydrazide
CID 308262

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one?
The IUPAC name of 6-(4-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one (CID 71570505) is 6-(4-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one.
What is the SMILES notation for 6-(4-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one?
The canonical SMILES for 6-(4-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one is COc1cc(C2CC(c3ccc(C)cc3)=Cc3[nH][nH]c(=O)c32)cc(OC)c1OC.
What is the InChIKey of 6-(4-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one?
The InChIKey is KMMBNCQOACWAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-13-5-7-14(8-6-13)15-9-17(21-18(10-15)24-25-23(21)26)16-11-19(27-2)22(29-4)20(12-16)28-3/h5-8,10-12,17H,9H2,1-4H3,(H2,24,25,26).
What are the key properties of 6-(4-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one?
6-(4-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one has a molecular weight of 392.46 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one is sourced from PubChem (CID 71570505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).