5-cyclopropyl-1-dibenzothiophen-2-yl-8-fluoro-2-naphthalen-2-ylpyrazolo[5,1-a]isoquinoline

C36H23FN2S — CID 90297608

IUPAC5-cyclopropyl-1-dibenzothiophen-2-yl-8-fluoro-2-naphthalen-2-ylpyrazolo[5,1-a]isoquinoline
SMILESFc1ccc2c(c1)cc(C1CC1)n1nc(-c3ccc4ccccc4c3)c(-c3ccc4sc5ccccc5c4c3)c21
InChIInChI=1S/C36H23FN2S/c37-27-14-15-28-26(18-27)20-31(22-10-11-22)39-36(28)34(35(38-39)25-12-9-21-5-1-2-6-23(21)17-25)24-13-16-33-30(19-24)29-7-3-4-8-32(29)40-33/h1-9,12-20,22H,10-11H2
InChIKeyNAXJCVBTWLHDRX-UHFFFAOYSA-N
MW534.66 g/mol
LogP10.36
Rot. Bonds3

About 5-cyclopropyl-1-dibenzothiophen-2-yl-8-fluoro-2-naphthalen-2-ylpyrazolo[5,1-a]isoquinoline

5-cyclopropyl-1-dibenzothiophen-2-yl-8-fluoro-2-naphthalen-2-ylpyrazolo[5,1-a]isoquinoline (PubChem CID 90297608) has the molecular formula C36H23FN2S and a molecular weight of 534.66 g/mol. Its IUPAC name is 5-cyclopropyl-1-dibenzothiophen-2-yl-8-fluoro-2-naphthalen-2-ylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name5-cyclopropyl-1-dibenzothiophen-2-yl-8-fluoro-2-naphthalen-2-ylpyrazolo[5,1-a]isoquinoline
PubChem CID90297608
Molecular FormulaC36H23FN2S
Molecular Weight534.66 g/mol
Exact Mass534.16
IUPAC Name5-cyclopropyl-1-dibenzothiophen-2-yl-8-fluoro-2-naphthalen-2-ylpyrazolo[5,1-a]isoquinoline
SMILESFc1ccc2c(c1)cc(C1CC1)n1nc(-c3ccc4ccccc4c3)c(-c3ccc4sc5ccccc5c4c3)c21
InChIInChI=1S/C36H23FN2S/c37-27-14-15-28-26(18-27)20-31(22-10-11-22)39-36(28)34(35(38-39)25-12-9-21-5-1-2-6-23(21)17-25)24-13-16-33-30(19-24)29-7-3-4-8-32(29)40-33/h1-9,12-20,22H,10-11H2
InChIKeyNAXJCVBTWLHDRX-UHFFFAOYSA-N
XLogP10.36
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-dibenzothiophen-2-yl-8-fluoro-2-naphthalen-2-ylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 5-cyclopropyl-1-dibenzothiophen-2-yl-8-fluoro-2-naphthalen-2-ylpyrazolo[5,1-a]isoquinoline (CID 90297608) is 5-cyclopropyl-1-dibenzothiophen-2-yl-8-fluoro-2-naphthalen-2-ylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 5-cyclopropyl-1-dibenzothiophen-2-yl-8-fluoro-2-naphthalen-2-ylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 5-cyclopropyl-1-dibenzothiophen-2-yl-8-fluoro-2-naphthalen-2-ylpyrazolo[5,1-a]isoquinoline is Fc1ccc2c(c1)cc(C1CC1)n1nc(-c3ccc4ccccc4c3)c(-c3ccc4sc5ccccc5c4c3)c21.
What is the InChIKey of 5-cyclopropyl-1-dibenzothiophen-2-yl-8-fluoro-2-naphthalen-2-ylpyrazolo[5,1-a]isoquinoline?
The InChIKey is NAXJCVBTWLHDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23FN2S/c37-27-14-15-28-26(18-27)20-31(22-10-11-22)39-36(28)34(35(38-39)25-12-9-21-5-1-2-6-23(21)17-25)24-13-16-33-30(19-24)29-7-3-4-8-32(29)40-33/h1-9,12-20,22H,10-11H2.
What are the key properties of 5-cyclopropyl-1-dibenzothiophen-2-yl-8-fluoro-2-naphthalen-2-ylpyrazolo[5,1-a]isoquinoline?
5-cyclopropyl-1-dibenzothiophen-2-yl-8-fluoro-2-naphthalen-2-ylpyrazolo[5,1-a]isoquinoline has a molecular weight of 534.66 g/mol, XLogP of 10.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-dibenzothiophen-2-yl-8-fluoro-2-naphthalen-2-ylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 90297608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).