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

C21H16N2O4 — CID 102458386

IUPACdimethyl 5-phenylpyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)c1nn2c(-c3ccccc3)cc3ccccc3c2c1C(=O)OC
InChIInChI=1S/C21H16N2O4/c1-26-20(24)17-18(21(25)27-2)22-23-16(13-8-4-3-5-9-13)12-14-10-6-7-11-15(14)19(17)23/h3-12H,1-2H3
InChIKeyCFRRDZGZJCKXFW-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.73
Rot. Bonds3

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

dimethyl 5-phenylpyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate (PubChem CID 102458386) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is dimethyl 5-phenylpyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-phenylpyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
PubChem CID102458386
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Namedimethyl 5-phenylpyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)c1nn2c(-c3ccccc3)cc3ccccc3c2c1C(=O)OC
InChIInChI=1S/C21H16N2O4/c1-26-20(24)17-18(21(25)27-2)22-23-16(13-8-4-3-5-9-13)12-14-10-6-7-11-15(14)19(17)23/h3-12H,1-2H3
InChIKeyCFRRDZGZJCKXFW-UHFFFAOYSA-N
XLogP3.73
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-phenylpyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 102287158
methyl 1-methyl-3-phenylisoquinoline-4-carboxylate
CID 138972318
dimethyl 1-phenylisoquinoline-3,4-dicarboxylate
CID 11858745
dimethyl 4,6-dimethyl-15-oxo-13,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10,12-heptaene-11,12-dicarboxylate
CID 11175959
methyl 2,6-dimethyl-4-phenylbenzoate
CID 10376998
5-(4-methoxyphenyl)-1,2-dimethylpyrazolo[5,1-a]isoquinoline
CID 122382936
dimethyl 3-benzoylpyrrolo[2,1-a]phthalazine-1,2-dicarboxylate
CID 988016
dimethyl 3-anthracen-9-yl-1-phenylpyrazole-4,5-dicarboxylate
CID 169387301
1-methyl-2-naphthalen-1-yl-5-phenylpyrazolo[5,1-a]isoquinoline
CID 90297270
methyl acridine-9-carboxylate
CID 21211
dimethyl 6-methyl-4-phenylpyridine-2,3-dicarboxylate
CID 102083837
methyl 3-(1-methoxycarbonylpyrrolo[2,1-a]isoquinolin-3-yl)pyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 25189390

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-phenylpyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate?
The IUPAC name of dimethyl 5-phenylpyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate (CID 102458386) is dimethyl 5-phenylpyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 5-phenylpyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate?
The canonical SMILES for dimethyl 5-phenylpyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate is COC(=O)c1nn2c(-c3ccccc3)cc3ccccc3c2c1C(=O)OC.
What is the InChIKey of dimethyl 5-phenylpyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate?
The InChIKey is CFRRDZGZJCKXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4/c1-26-20(24)17-18(21(25)27-2)22-23-16(13-8-4-3-5-9-13)12-14-10-6-7-11-15(14)19(17)23/h3-12H,1-2H3.
What are the key properties of dimethyl 5-phenylpyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate?
dimethyl 5-phenylpyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate has a molecular weight of 360.37 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-phenylpyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 102458386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).