4-[[3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-6-ethoxychromen-2-one

C27H25N3O4 — CID 50793854

IUPAC4-[[3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-6-ethoxychromen-2-one
SMILESCCOc1ccc2oc(=O)cc(COc3cc(C)c4c(C)nn(-c5ccc(C)cc5)c4n3)c2c1
InChIInChI=1S/C27H25N3O4/c1-5-32-21-10-11-23-22(14-21)19(13-25(31)34-23)15-33-24-12-17(3)26-18(4)29-30(27(26)28-24)20-8-6-16(2)7-9-20/h6-14H,5,15H2,1-4H3
InChIKeyFHOKOXSXTQMLJA-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.43
Rot. Bonds6

About 4-[[3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-6-ethoxychromen-2-one

4-[[3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-6-ethoxychromen-2-one (PubChem CID 50793854) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 4-[[3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-6-ethoxychromen-2-one.

Molecular Properties

Compound Name4-[[3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-6-ethoxychromen-2-one
PubChem CID50793854
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name4-[[3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-6-ethoxychromen-2-one
SMILESCCOc1ccc2oc(=O)cc(COc3cc(C)c4c(C)nn(-c5ccc(C)cc5)c4n3)c2c1
InChIInChI=1S/C27H25N3O4/c1-5-32-21-10-11-23-22(14-21)19(13-25(31)34-23)15-33-24-12-17(3)26-18(4)29-30(27(26)28-24)20-8-6-16(2)7-9-20/h6-14H,5,15H2,1-4H3
InChIKeyFHOKOXSXTQMLJA-UHFFFAOYSA-N
XLogP5.43
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-6-ethoxychromen-2-one?
The IUPAC name of 4-[[3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-6-ethoxychromen-2-one (CID 50793854) is 4-[[3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-6-ethoxychromen-2-one.
What is the SMILES notation for 4-[[3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-6-ethoxychromen-2-one?
The canonical SMILES for 4-[[3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-6-ethoxychromen-2-one is CCOc1ccc2oc(=O)cc(COc3cc(C)c4c(C)nn(-c5ccc(C)cc5)c4n3)c2c1.
What is the InChIKey of 4-[[3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-6-ethoxychromen-2-one?
The InChIKey is FHOKOXSXTQMLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-5-32-21-10-11-23-22(14-21)19(13-25(31)34-23)15-33-24-12-17(3)26-18(4)29-30(27(26)28-24)20-8-6-16(2)7-9-20/h6-14H,5,15H2,1-4H3.
What are the key properties of 4-[[3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-6-ethoxychromen-2-one?
4-[[3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-6-ethoxychromen-2-one has a molecular weight of 455.51 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-6-ethoxychromen-2-one is sourced from PubChem (CID 50793854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).