1-[6-methoxy-3-[6-(phosphorosooxymethyl)pyridine-3-carbonyl]indazol-1-yl]-3,3-dimethylbutan-2-one

C21H22N3O5P — CID 71024133

IUPAC1-[6-methoxy-3-[6-(phosphorosooxymethyl)pyridine-3-carbonyl]indazol-1-yl]-3,3-dimethylbutan-2-one
SMILESCOc1ccc2c(C(=O)c3ccc(COP=O)nc3)nn(CC(=O)C(C)(C)C)c2c1
InChIInChI=1S/C21H22N3O5P/c1-21(2,3)18(25)11-24-17-9-15(28-4)7-8-16(17)19(23-24)20(26)13-5-6-14(22-10-13)12-29-30-27/h5-10H,11-12H2,1-4H3
InChIKeyOIMQGWLZJQUSBW-UHFFFAOYSA-N
MW427.40 g/mol
LogP4.01
Rot. Bonds8

About 1-[6-methoxy-3-[6-(phosphorosooxymethyl)pyridine-3-carbonyl]indazol-1-yl]-3,3-dimethylbutan-2-one

1-[6-methoxy-3-[6-(phosphorosooxymethyl)pyridine-3-carbonyl]indazol-1-yl]-3,3-dimethylbutan-2-one (PubChem CID 71024133) has the molecular formula C21H22N3O5P and a molecular weight of 427.40 g/mol. Its IUPAC name is 1-[6-methoxy-3-[6-(phosphorosooxymethyl)pyridine-3-carbonyl]indazol-1-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[6-methoxy-3-[6-(phosphorosooxymethyl)pyridine-3-carbonyl]indazol-1-yl]-3,3-dimethylbutan-2-one
PubChem CID71024133
Molecular FormulaC21H22N3O5P
Molecular Weight427.40 g/mol
Exact Mass427.13
IUPAC Name1-[6-methoxy-3-[6-(phosphorosooxymethyl)pyridine-3-carbonyl]indazol-1-yl]-3,3-dimethylbutan-2-one
SMILESCOc1ccc2c(C(=O)c3ccc(COP=O)nc3)nn(CC(=O)C(C)(C)C)c2c1
InChIInChI=1S/C21H22N3O5P/c1-21(2,3)18(25)11-24-17-9-15(28-4)7-8-16(17)19(23-24)20(26)13-5-6-14(22-10-13)12-29-30-27/h5-10H,11-12H2,1-4H3
InChIKeyOIMQGWLZJQUSBW-UHFFFAOYSA-N
XLogP4.01
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-methoxy-3-[6-(phosphorosooxymethyl)pyridine-3-carbonyl]indazol-1-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[6-methoxy-3-[6-(phosphorosooxymethyl)pyridine-3-carbonyl]indazol-1-yl]-3,3-dimethylbutan-2-one (CID 71024133) is 1-[6-methoxy-3-[6-(phosphorosooxymethyl)pyridine-3-carbonyl]indazol-1-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[6-methoxy-3-[6-(phosphorosooxymethyl)pyridine-3-carbonyl]indazol-1-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[6-methoxy-3-[6-(phosphorosooxymethyl)pyridine-3-carbonyl]indazol-1-yl]-3,3-dimethylbutan-2-one is COc1ccc2c(C(=O)c3ccc(COP=O)nc3)nn(CC(=O)C(C)(C)C)c2c1.
What is the InChIKey of 1-[6-methoxy-3-[6-(phosphorosooxymethyl)pyridine-3-carbonyl]indazol-1-yl]-3,3-dimethylbutan-2-one?
The InChIKey is OIMQGWLZJQUSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N3O5P/c1-21(2,3)18(25)11-24-17-9-15(28-4)7-8-16(17)19(23-24)20(26)13-5-6-14(22-10-13)12-29-30-27/h5-10H,11-12H2,1-4H3.
What are the key properties of 1-[6-methoxy-3-[6-(phosphorosooxymethyl)pyridine-3-carbonyl]indazol-1-yl]-3,3-dimethylbutan-2-one?
1-[6-methoxy-3-[6-(phosphorosooxymethyl)pyridine-3-carbonyl]indazol-1-yl]-3,3-dimethylbutan-2-one has a molecular weight of 427.40 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methoxy-3-[6-(phosphorosooxymethyl)pyridine-3-carbonyl]indazol-1-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 71024133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).