1-[4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone

C19H24N2O4 — CID 3244963

IUPAC1-[4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone
SMILESCOc1ccc(C2c3c(n[nH]c3C)CC(C)(O)C2C(C)=O)cc1OC
InChIInChI=1S/C19H24N2O4/c1-10-16-13(21-20-10)9-19(3,23)18(11(2)22)17(16)12-6-7-14(24-4)15(8-12)25-5/h6-8,17-18,23H,9H2,1-5H3,(H,20,21)
InChIKeyMBIMTDRCHGLGLC-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.38
Rot. Bonds4

About 1-[4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone

1-[4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone (PubChem CID 3244963) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 1-[4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone
PubChem CID3244963
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name1-[4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone
SMILESCOc1ccc(C2c3c(n[nH]c3C)CC(C)(O)C2C(C)=O)cc1OC
InChIInChI=1S/C19H24N2O4/c1-10-16-13(21-20-10)9-19(3,23)18(11(2)22)17(16)12-6-7-14(24-4)15(8-12)25-5/h6-8,17-18,23H,9H2,1-5H3,(H,20,21)
InChIKeyMBIMTDRCHGLGLC-UHFFFAOYSA-N
XLogP2.38
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone?
The IUPAC name of 1-[4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone (CID 3244963) is 1-[4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone.
What is the SMILES notation for 1-[4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone?
The canonical SMILES for 1-[4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone is COc1ccc(C2c3c(n[nH]c3C)CC(C)(O)C2C(C)=O)cc1OC.
What is the InChIKey of 1-[4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone?
The InChIKey is MBIMTDRCHGLGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-10-16-13(21-20-10)9-19(3,23)18(11(2)22)17(16)12-6-7-14(24-4)15(8-12)25-5/h6-8,17-18,23H,9H2,1-5H3,(H,20,21).
What are the key properties of 1-[4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone?
1-[4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone has a molecular weight of 344.41 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone is sourced from PubChem (CID 3244963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).