5-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-1,2-dihydroindazol-3-one

C25H34N4O3 — CID 67716588

IUPAC5-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-1,2-dihydroindazol-3-one
SMILESCCCCCCN(NCCc1ccc2[nH][nH]c(=O)c2c1)C1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C25H34N4O3/c1-2-3-4-5-14-29(19-8-9-20-18(16-19)7-11-23(30)24(20)31)26-13-12-17-6-10-22-21(15-17)25(32)28-27-22/h6-7,10-11,15,19,26,30-31H,2-5,8-9,12-14,16H2,1H3,(H2,27,28,32)
InChIKeySRIDVHJAKOHNGV-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.75
Rot. Bonds10

About 5-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-1,2-dihydroindazol-3-one

5-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-1,2-dihydroindazol-3-one (PubChem CID 67716588) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 5-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name5-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-1,2-dihydroindazol-3-one
PubChem CID67716588
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name5-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-1,2-dihydroindazol-3-one
SMILESCCCCCCN(NCCc1ccc2[nH][nH]c(=O)c2c1)C1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C25H34N4O3/c1-2-3-4-5-14-29(19-8-9-20-18(16-19)7-11-23(30)24(20)31)26-13-12-17-6-10-22-21(15-17)25(32)28-27-22/h6-7,10-11,15,19,26,30-31H,2-5,8-9,12-14,16H2,1H3,(H2,27,28,32)
InChIKeySRIDVHJAKOHNGV-UHFFFAOYSA-N
XLogP3.75
TPSA104.38 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-1,2-dihydroindazol-3-one?
The IUPAC name of 5-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-1,2-dihydroindazol-3-one (CID 67716588) is 5-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-1,2-dihydroindazol-3-one.
What is the SMILES notation for 5-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-1,2-dihydroindazol-3-one?
The canonical SMILES for 5-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-1,2-dihydroindazol-3-one is CCCCCCN(NCCc1ccc2[nH][nH]c(=O)c2c1)C1CCc2c(ccc(O)c2O)C1.
What is the InChIKey of 5-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-1,2-dihydroindazol-3-one?
The InChIKey is SRIDVHJAKOHNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-2-3-4-5-14-29(19-8-9-20-18(16-19)7-11-23(30)24(20)31)26-13-12-17-6-10-22-21(15-17)25(32)28-27-22/h6-7,10-11,15,19,26,30-31H,2-5,8-9,12-14,16H2,1H3,(H2,27,28,32).
What are the key properties of 5-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-1,2-dihydroindazol-3-one?
5-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-1,2-dihydroindazol-3-one has a molecular weight of 438.57 g/mol, XLogP of 3.75, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-1,2-dihydroindazol-3-one is sourced from PubChem (CID 67716588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).