5-(3-hydroxynaphthalen-1-yl)-1-methyl-2-(1-prop-2-enoylazetidin-3-yl)indazol-3-one

C24H21N3O3 — CID 134413099

IUPAC5-(3-hydroxynaphthalen-1-yl)-1-methyl-2-(1-prop-2-enoylazetidin-3-yl)indazol-3-one
SMILESC=CC(=O)N1CC(n2c(=O)c3cc(-c4cc(O)cc5ccccc45)ccc3n2C)C1
InChIInChI=1S/C24H21N3O3/c1-3-23(29)26-13-17(14-26)27-24(30)21-11-16(8-9-22(21)25(27)2)20-12-18(28)10-15-6-4-5-7-19(15)20/h3-12,17,28H,1,13-14H2,2H3
InChIKeyBPGSQMGGCSBOOV-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.44
Rot. Bonds3

About 5-(3-hydroxynaphthalen-1-yl)-1-methyl-2-(1-prop-2-enoylazetidin-3-yl)indazol-3-one

5-(3-hydroxynaphthalen-1-yl)-1-methyl-2-(1-prop-2-enoylazetidin-3-yl)indazol-3-one (PubChem CID 134413099) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 5-(3-hydroxynaphthalen-1-yl)-1-methyl-2-(1-prop-2-enoylazetidin-3-yl)indazol-3-one.

Molecular Properties

Compound Name5-(3-hydroxynaphthalen-1-yl)-1-methyl-2-(1-prop-2-enoylazetidin-3-yl)indazol-3-one
PubChem CID134413099
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name5-(3-hydroxynaphthalen-1-yl)-1-methyl-2-(1-prop-2-enoylazetidin-3-yl)indazol-3-one
SMILESC=CC(=O)N1CC(n2c(=O)c3cc(-c4cc(O)cc5ccccc45)ccc3n2C)C1
InChIInChI=1S/C24H21N3O3/c1-3-23(29)26-13-17(14-26)27-24(30)21-11-16(8-9-22(21)25(27)2)20-12-18(28)10-15-6-4-5-7-19(15)20/h3-12,17,28H,1,13-14H2,2H3
InChIKeyBPGSQMGGCSBOOV-UHFFFAOYSA-N
XLogP3.44
TPSA67.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxynaphthalen-1-yl)-1-methyl-2-(1-prop-2-enoylazetidin-3-yl)indazol-3-one?
The IUPAC name of 5-(3-hydroxynaphthalen-1-yl)-1-methyl-2-(1-prop-2-enoylazetidin-3-yl)indazol-3-one (CID 134413099) is 5-(3-hydroxynaphthalen-1-yl)-1-methyl-2-(1-prop-2-enoylazetidin-3-yl)indazol-3-one.
What is the SMILES notation for 5-(3-hydroxynaphthalen-1-yl)-1-methyl-2-(1-prop-2-enoylazetidin-3-yl)indazol-3-one?
The canonical SMILES for 5-(3-hydroxynaphthalen-1-yl)-1-methyl-2-(1-prop-2-enoylazetidin-3-yl)indazol-3-one is C=CC(=O)N1CC(n2c(=O)c3cc(-c4cc(O)cc5ccccc45)ccc3n2C)C1.
What is the InChIKey of 5-(3-hydroxynaphthalen-1-yl)-1-methyl-2-(1-prop-2-enoylazetidin-3-yl)indazol-3-one?
The InChIKey is BPGSQMGGCSBOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-3-23(29)26-13-17(14-26)27-24(30)21-11-16(8-9-22(21)25(27)2)20-12-18(28)10-15-6-4-5-7-19(15)20/h3-12,17,28H,1,13-14H2,2H3.
What are the key properties of 5-(3-hydroxynaphthalen-1-yl)-1-methyl-2-(1-prop-2-enoylazetidin-3-yl)indazol-3-one?
5-(3-hydroxynaphthalen-1-yl)-1-methyl-2-(1-prop-2-enoylazetidin-3-yl)indazol-3-one has a molecular weight of 399.45 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxynaphthalen-1-yl)-1-methyl-2-(1-prop-2-enoylazetidin-3-yl)indazol-3-one is sourced from PubChem (CID 134413099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).