1-(4-fluorophenyl)-4a-[(2-methylpyrazol-3-yl)oxymethyl]-6-(2-propyltriazol-4-yl)sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

C26H29FN8OS — CID 144849434

IUPAC1-(4-fluorophenyl)-4a-[(2-methylpyrazol-3-yl)oxymethyl]-6-(2-propyltriazol-4-yl)sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESCCCn1ncc(SN2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(COc3ccnn3C)C2)n1
InChIInChI=1S/C26H29FN8OS/c1-3-11-34-29-16-24(31-34)37-33-12-9-20-13-23-19(15-30-35(23)22-6-4-21(27)5-7-22)14-26(20,17-33)18-36-25-8-10-28-32(25)2/h4-8,10,13,15-16H,3,9,11-12,14,17-18H2,1-2H3
InChIKeyKPQLJTBGGCOUKW-UHFFFAOYSA-N
MW520.64 g/mol
LogP4.16
Rot. Bonds8

About 1-(4-fluorophenyl)-4a-[(2-methylpyrazol-3-yl)oxymethyl]-6-(2-propyltriazol-4-yl)sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

1-(4-fluorophenyl)-4a-[(2-methylpyrazol-3-yl)oxymethyl]-6-(2-propyltriazol-4-yl)sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 144849434) has the molecular formula C26H29FN8OS and a molecular weight of 520.64 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4a-[(2-methylpyrazol-3-yl)oxymethyl]-6-(2-propyltriazol-4-yl)sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4a-[(2-methylpyrazol-3-yl)oxymethyl]-6-(2-propyltriazol-4-yl)sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
PubChem CID144849434
Molecular FormulaC26H29FN8OS
Molecular Weight520.64 g/mol
Exact Mass520.22
IUPAC Name1-(4-fluorophenyl)-4a-[(2-methylpyrazol-3-yl)oxymethyl]-6-(2-propyltriazol-4-yl)sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESCCCn1ncc(SN2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(COc3ccnn3C)C2)n1
InChIInChI=1S/C26H29FN8OS/c1-3-11-34-29-16-24(31-34)37-33-12-9-20-13-23-19(15-30-35(23)22-6-4-21(27)5-7-22)14-26(20,17-33)18-36-25-8-10-28-32(25)2/h4-8,10,13,15-16H,3,9,11-12,14,17-18H2,1-2H3
InChIKeyKPQLJTBGGCOUKW-UHFFFAOYSA-N
XLogP4.16
TPSA78.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.64
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4a-[(2-methylpyrazol-3-yl)oxymethyl]-6-(2-propyltriazol-4-yl)sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The IUPAC name of 1-(4-fluorophenyl)-4a-[(2-methylpyrazol-3-yl)oxymethyl]-6-(2-propyltriazol-4-yl)sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 144849434) is 1-(4-fluorophenyl)-4a-[(2-methylpyrazol-3-yl)oxymethyl]-6-(2-propyltriazol-4-yl)sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.
What is the SMILES notation for 1-(4-fluorophenyl)-4a-[(2-methylpyrazol-3-yl)oxymethyl]-6-(2-propyltriazol-4-yl)sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The canonical SMILES for 1-(4-fluorophenyl)-4a-[(2-methylpyrazol-3-yl)oxymethyl]-6-(2-propyltriazol-4-yl)sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is CCCn1ncc(SN2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(COc3ccnn3C)C2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-4a-[(2-methylpyrazol-3-yl)oxymethyl]-6-(2-propyltriazol-4-yl)sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The InChIKey is KPQLJTBGGCOUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8OS/c1-3-11-34-29-16-24(31-34)37-33-12-9-20-13-23-19(15-30-35(23)22-6-4-21(27)5-7-22)14-26(20,17-33)18-36-25-8-10-28-32(25)2/h4-8,10,13,15-16H,3,9,11-12,14,17-18H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-4a-[(2-methylpyrazol-3-yl)oxymethyl]-6-(2-propyltriazol-4-yl)sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
1-(4-fluorophenyl)-4a-[(2-methylpyrazol-3-yl)oxymethyl]-6-(2-propyltriazol-4-yl)sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 520.64 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4a-[(2-methylpyrazol-3-yl)oxymethyl]-6-(2-propyltriazol-4-yl)sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 144849434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).