dimethyl 8-fluoro-5-phenylpyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate

C21H15FN2O4 — CID 134837568

IUPACdimethyl 8-fluoro-5-phenylpyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)c1nn2c(-c3ccccc3)cc3cc(F)ccc3c2c1C(=O)OC
InChIInChI=1S/C21H15FN2O4/c1-27-20(25)17-18(21(26)28-2)23-24-16(12-6-4-3-5-7-12)11-13-10-14(22)8-9-15(13)19(17)24/h3-11H,1-2H3
InChIKeyJWMSYYGASPGGRH-UHFFFAOYSA-N
MW378.36 g/mol
LogP3.87
Rot. Bonds3

About dimethyl 8-fluoro-5-phenylpyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate

dimethyl 8-fluoro-5-phenylpyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate (PubChem CID 134837568) has the molecular formula C21H15FN2O4 and a molecular weight of 378.36 g/mol. Its IUPAC name is dimethyl 8-fluoro-5-phenylpyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 8-fluoro-5-phenylpyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
PubChem CID134837568
Molecular FormulaC21H15FN2O4
Molecular Weight378.36 g/mol
Exact Mass378.10
IUPAC Namedimethyl 8-fluoro-5-phenylpyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)c1nn2c(-c3ccccc3)cc3cc(F)ccc3c2c1C(=O)OC
InChIInChI=1S/C21H15FN2O4/c1-27-20(25)17-18(21(26)28-2)23-24-16(12-6-4-3-5-7-12)11-13-10-14(22)8-9-15(13)19(17)24/h3-11H,1-2H3
InChIKeyJWMSYYGASPGGRH-UHFFFAOYSA-N
XLogP3.87
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 8-fluoro-5-phenylpyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate?
The IUPAC name of dimethyl 8-fluoro-5-phenylpyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate (CID 134837568) is dimethyl 8-fluoro-5-phenylpyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 8-fluoro-5-phenylpyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate?
The canonical SMILES for dimethyl 8-fluoro-5-phenylpyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate is COC(=O)c1nn2c(-c3ccccc3)cc3cc(F)ccc3c2c1C(=O)OC.
What is the InChIKey of dimethyl 8-fluoro-5-phenylpyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate?
The InChIKey is JWMSYYGASPGGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O4/c1-27-20(25)17-18(21(26)28-2)23-24-16(12-6-4-3-5-7-12)11-13-10-14(22)8-9-15(13)19(17)24/h3-11H,1-2H3.
What are the key properties of dimethyl 8-fluoro-5-phenylpyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate?
dimethyl 8-fluoro-5-phenylpyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate has a molecular weight of 378.36 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 8-fluoro-5-phenylpyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 134837568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).