6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole

C23H24Cl2N2O3 — CID 154697610

IUPAC6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole
SMILESCOc1ccc(Cn2ncc3c2CC(c2c(Cl)c(OC)cc(OC)c2Cl)CC3)cc1
InChIInChI=1S/C23H24Cl2N2O3/c1-28-17-8-4-14(5-9-17)13-27-18-10-15(6-7-16(18)12-26-27)21-22(24)19(29-2)11-20(30-3)23(21)25/h4-5,8-9,11-12,15H,6-7,10,13H2,1-3H3
InChIKeyFLFXMMXGOHRSFY-UHFFFAOYSA-N
MW447.36 g/mol
LogP5.54
Rot. Bonds6

About 6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole

6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole (PubChem CID 154697610) has the molecular formula C23H24Cl2N2O3 and a molecular weight of 447.36 g/mol. Its IUPAC name is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole
PubChem CID154697610
Molecular FormulaC23H24Cl2N2O3
Molecular Weight447.36 g/mol
Exact Mass446.12
IUPAC Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole
SMILESCOc1ccc(Cn2ncc3c2CC(c2c(Cl)c(OC)cc(OC)c2Cl)CC3)cc1
InChIInChI=1S/C23H24Cl2N2O3/c1-28-17-8-4-14(5-9-17)13-27-18-10-15(6-7-16(18)12-26-27)21-22(24)19(29-2)11-20(30-3)23(21)25/h4-5,8-9,11-12,15H,6-7,10,13H2,1-3H3
InChIKeyFLFXMMXGOHRSFY-UHFFFAOYSA-N
XLogP5.54
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.36
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole?
The IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole (CID 154697610) is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole is COc1ccc(Cn2ncc3c2CC(c2c(Cl)c(OC)cc(OC)c2Cl)CC3)cc1.
What is the InChIKey of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole?
The InChIKey is FLFXMMXGOHRSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O3/c1-28-17-8-4-14(5-9-17)13-27-18-10-15(6-7-16(18)12-26-27)21-22(24)19(29-2)11-20(30-3)23(21)25/h4-5,8-9,11-12,15H,6-7,10,13H2,1-3H3.
What are the key properties of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole?
6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole has a molecular weight of 447.36 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 154697610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).