(4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-phenylethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

C25H26FN3 — CID 163638478

IUPAC(4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-phenylethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(CCc1ccccc1)C2
InChIInChI=1S/C25H26FN3/c1-25-16-20-17-27-29(23-9-7-22(26)8-10-23)24(20)15-21(25)12-14-28(18-25)13-11-19-5-3-2-4-6-19/h2-10,15,17H,11-14,16,18H2,1H3/t25-/m1/s1
InChIKeyICFLYJUEDCSOIN-RUZDIDTESA-N
MW387.50 g/mol
LogP4.91
Rot. Bonds4

About (4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-phenylethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

(4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-phenylethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 163638478) has the molecular formula C25H26FN3 and a molecular weight of 387.50 g/mol. Its IUPAC name is (4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-phenylethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

Compound Name(4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-phenylethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
PubChem CID163638478
Molecular FormulaC25H26FN3
Molecular Weight387.50 g/mol
Exact Mass387.21
IUPAC Name(4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-phenylethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(CCc1ccccc1)C2
InChIInChI=1S/C25H26FN3/c1-25-16-20-17-27-29(23-9-7-22(26)8-10-23)24(20)15-21(25)12-14-28(18-25)13-11-19-5-3-2-4-6-19/h2-10,15,17H,11-14,16,18H2,1H3/t25-/m1/s1
InChIKeyICFLYJUEDCSOIN-RUZDIDTESA-N
XLogP4.91
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-phenylethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The IUPAC name of (4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-phenylethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 163638478) is (4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-phenylethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.
What is the SMILES notation for (4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-phenylethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The canonical SMILES for (4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-phenylethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(CCc1ccccc1)C2.
What is the InChIKey of (4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-phenylethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The InChIKey is ICFLYJUEDCSOIN-RUZDIDTESA-N. The full InChI is InChI=1S/C25H26FN3/c1-25-16-20-17-27-29(23-9-7-22(26)8-10-23)24(20)15-21(25)12-14-28(18-25)13-11-19-5-3-2-4-6-19/h2-10,15,17H,11-14,16,18H2,1H3/t25-/m1/s1.
What are the key properties of (4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-phenylethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
(4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-phenylethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 387.50 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-phenylethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 163638478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).