6,9-difluoro-5-(2-fluorophenyl)-8-(2-methoxyethoxy)-1-methyl-2H-pyrazolo[3,4-c]isoquinoline

C20H16F3N3O2 — CID 58810010

IUPAC6,9-difluoro-5-(2-fluorophenyl)-8-(2-methoxyethoxy)-1-methyl-2H-pyrazolo[3,4-c]isoquinoline
SMILESCOCCOc1cc(F)c2c(-c3ccccc3F)nc3n[nH]c(C)c3c2c1F
InChIInChI=1S/C20H16F3N3O2/c1-10-15-17-16(13(22)9-14(18(17)23)28-8-7-27-2)19(24-20(15)26-25-10)11-5-3-4-6-12(11)21/h3-6,9H,7-8H2,1-2H3,(H,24,25,26)
InChIKeyUXVCZZBUNJSNNC-UHFFFAOYSA-N
MW387.36 g/mol
LogP4.53
Rot. Bonds5

About 6,9-difluoro-5-(2-fluorophenyl)-8-(2-methoxyethoxy)-1-methyl-2H-pyrazolo[3,4-c]isoquinoline

6,9-difluoro-5-(2-fluorophenyl)-8-(2-methoxyethoxy)-1-methyl-2H-pyrazolo[3,4-c]isoquinoline (PubChem CID 58810010) has the molecular formula C20H16F3N3O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is 6,9-difluoro-5-(2-fluorophenyl)-8-(2-methoxyethoxy)-1-methyl-2H-pyrazolo[3,4-c]isoquinoline.

Molecular Properties

Compound Name6,9-difluoro-5-(2-fluorophenyl)-8-(2-methoxyethoxy)-1-methyl-2H-pyrazolo[3,4-c]isoquinoline
PubChem CID58810010
Molecular FormulaC20H16F3N3O2
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC Name6,9-difluoro-5-(2-fluorophenyl)-8-(2-methoxyethoxy)-1-methyl-2H-pyrazolo[3,4-c]isoquinoline
SMILESCOCCOc1cc(F)c2c(-c3ccccc3F)nc3n[nH]c(C)c3c2c1F
InChIInChI=1S/C20H16F3N3O2/c1-10-15-17-16(13(22)9-14(18(17)23)28-8-7-27-2)19(24-20(15)26-25-10)11-5-3-4-6-12(11)21/h3-6,9H,7-8H2,1-2H3,(H,24,25,26)
InChIKeyUXVCZZBUNJSNNC-UHFFFAOYSA-N
XLogP4.53
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,9-difluoro-5-(2-fluorophenyl)-8-(2-methoxyethoxy)-1-methyl-2H-pyrazolo[3,4-c]isoquinoline?
The IUPAC name of 6,9-difluoro-5-(2-fluorophenyl)-8-(2-methoxyethoxy)-1-methyl-2H-pyrazolo[3,4-c]isoquinoline (CID 58810010) is 6,9-difluoro-5-(2-fluorophenyl)-8-(2-methoxyethoxy)-1-methyl-2H-pyrazolo[3,4-c]isoquinoline.
What is the SMILES notation for 6,9-difluoro-5-(2-fluorophenyl)-8-(2-methoxyethoxy)-1-methyl-2H-pyrazolo[3,4-c]isoquinoline?
The canonical SMILES for 6,9-difluoro-5-(2-fluorophenyl)-8-(2-methoxyethoxy)-1-methyl-2H-pyrazolo[3,4-c]isoquinoline is COCCOc1cc(F)c2c(-c3ccccc3F)nc3n[nH]c(C)c3c2c1F.
What is the InChIKey of 6,9-difluoro-5-(2-fluorophenyl)-8-(2-methoxyethoxy)-1-methyl-2H-pyrazolo[3,4-c]isoquinoline?
The InChIKey is UXVCZZBUNJSNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2/c1-10-15-17-16(13(22)9-14(18(17)23)28-8-7-27-2)19(24-20(15)26-25-10)11-5-3-4-6-12(11)21/h3-6,9H,7-8H2,1-2H3,(H,24,25,26).
What are the key properties of 6,9-difluoro-5-(2-fluorophenyl)-8-(2-methoxyethoxy)-1-methyl-2H-pyrazolo[3,4-c]isoquinoline?
6,9-difluoro-5-(2-fluorophenyl)-8-(2-methoxyethoxy)-1-methyl-2H-pyrazolo[3,4-c]isoquinoline has a molecular weight of 387.36 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-difluoro-5-(2-fluorophenyl)-8-(2-methoxyethoxy)-1-methyl-2H-pyrazolo[3,4-c]isoquinoline is sourced from PubChem (CID 58810010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).