[6-(2-ethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone

C25H23FN6OS2 — CID 135160032

IUPAC[6-(2-ethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone
SMILESCCn1nccc1SN1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(C(=O)c2cscn2)C1
InChIInChI=1S/C25H23FN6OS2/c1-2-31-23(7-9-28-31)35-30-10-8-18-11-22-17(13-29-32(22)20-5-3-19(26)4-6-20)12-25(18,15-30)24(33)21-14-34-16-27-21/h3-7,9,11,13-14,16H,2,8,10,12,15H2,1H3
InChIKeyMCFZLXYKOQITSS-UHFFFAOYSA-N
MW506.63 g/mol
LogP4.91
Rot. Bonds6

About [6-(2-ethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone

[6-(2-ethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 135160032) has the molecular formula C25H23FN6OS2 and a molecular weight of 506.63 g/mol. Its IUPAC name is [6-(2-ethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[6-(2-ethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID135160032
Molecular FormulaC25H23FN6OS2
Molecular Weight506.63 g/mol
Exact Mass506.14
IUPAC Name[6-(2-ethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone
SMILESCCn1nccc1SN1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(C(=O)c2cscn2)C1
InChIInChI=1S/C25H23FN6OS2/c1-2-31-23(7-9-28-31)35-30-10-8-18-11-22-17(13-29-32(22)20-5-3-19(26)4-6-20)12-25(18,15-30)24(33)21-14-34-16-27-21/h3-7,9,11,13-14,16H,2,8,10,12,15H2,1H3
InChIKeyMCFZLXYKOQITSS-UHFFFAOYSA-N
XLogP4.91
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [6-(2-ethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [6-(2-ethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone (CID 135160032) is [6-(2-ethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [6-(2-ethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [6-(2-ethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone is CCn1nccc1SN1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(C(=O)c2cscn2)C1.
What is the InChIKey of [6-(2-ethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is MCFZLXYKOQITSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6OS2/c1-2-31-23(7-9-28-31)35-30-10-8-18-11-22-17(13-29-32(22)20-5-3-19(26)4-6-20)12-25(18,15-30)24(33)21-14-34-16-27-21/h3-7,9,11,13-14,16H,2,8,10,12,15H2,1H3.
What are the key properties of [6-(2-ethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone?
[6-(2-ethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 506.63 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-ethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 135160032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).