1-[3-(6-hydroxynaphthalen-2-yl)butanoyl]-2H-indazol-3-one

C21H18N2O3 — CID 25026040

IUPAC1-[3-(6-hydroxynaphthalen-2-yl)butanoyl]-2H-indazol-3-one
SMILESCC(CC(=O)n1[nH]c(=O)c2ccccc21)c1ccc2cc(O)ccc2c1
InChIInChI=1S/C21H18N2O3/c1-13(14-6-7-16-12-17(24)9-8-15(16)11-14)10-20(25)23-19-5-3-2-4-18(19)21(26)22-23/h2-9,11-13,24H,10H2,1H3,(H,22,26)
InChIKeyHJDIMUCHRQDCKC-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.02
Rot. Bonds3

About 1-[3-(6-hydroxynaphthalen-2-yl)butanoyl]-2H-indazol-3-one

1-[3-(6-hydroxynaphthalen-2-yl)butanoyl]-2H-indazol-3-one (PubChem CID 25026040) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-[3-(6-hydroxynaphthalen-2-yl)butanoyl]-2H-indazol-3-one.

Molecular Properties

Compound Name1-[3-(6-hydroxynaphthalen-2-yl)butanoyl]-2H-indazol-3-one
PubChem CID25026040
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name1-[3-(6-hydroxynaphthalen-2-yl)butanoyl]-2H-indazol-3-one
SMILESCC(CC(=O)n1[nH]c(=O)c2ccccc21)c1ccc2cc(O)ccc2c1
InChIInChI=1S/C21H18N2O3/c1-13(14-6-7-16-12-17(24)9-8-15(16)11-14)10-20(25)23-19-5-3-2-4-18(19)21(26)22-23/h2-9,11-13,24H,10H2,1H3,(H,22,26)
InChIKeyHJDIMUCHRQDCKC-UHFFFAOYSA-N
XLogP4.02
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-hydroxynaphthalen-2-yl)butanoyl]-2H-indazol-3-one?
The IUPAC name of 1-[3-(6-hydroxynaphthalen-2-yl)butanoyl]-2H-indazol-3-one (CID 25026040) is 1-[3-(6-hydroxynaphthalen-2-yl)butanoyl]-2H-indazol-3-one.
What is the SMILES notation for 1-[3-(6-hydroxynaphthalen-2-yl)butanoyl]-2H-indazol-3-one?
The canonical SMILES for 1-[3-(6-hydroxynaphthalen-2-yl)butanoyl]-2H-indazol-3-one is CC(CC(=O)n1[nH]c(=O)c2ccccc21)c1ccc2cc(O)ccc2c1.
What is the InChIKey of 1-[3-(6-hydroxynaphthalen-2-yl)butanoyl]-2H-indazol-3-one?
The InChIKey is HJDIMUCHRQDCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-13(14-6-7-16-12-17(24)9-8-15(16)11-14)10-20(25)23-19-5-3-2-4-18(19)21(26)22-23/h2-9,11-13,24H,10H2,1H3,(H,22,26).
What are the key properties of 1-[3-(6-hydroxynaphthalen-2-yl)butanoyl]-2H-indazol-3-one?
1-[3-(6-hydroxynaphthalen-2-yl)butanoyl]-2H-indazol-3-one has a molecular weight of 346.39 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-hydroxynaphthalen-2-yl)butanoyl]-2H-indazol-3-one is sourced from PubChem (CID 25026040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).