methyl 1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate

C21H21FN6O3S — CID 166655585

IUPACmethyl 1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
SMILESCOC(=O)C12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)c1cnn(C)n1)C2
InChIInChI=1S/C21H21FN6O3S/c1-26-23-12-19(25-26)32(30)27-8-7-15-9-18-14(10-21(15,13-27)20(29)31-2)11-24-28(18)17-5-3-16(22)4-6-17/h3-6,9,11-12H,7-8,10,13H2,1-2H3
InChIKeyCAXOFXSSMNEFLK-UHFFFAOYSA-N
MW456.50 g/mol
LogP1.67
Rot. Bonds4

About methyl 1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate

methyl 1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate (PubChem CID 166655585) has the molecular formula C21H21FN6O3S and a molecular weight of 456.50 g/mol. Its IUPAC name is methyl 1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
PubChem CID166655585
Molecular FormulaC21H21FN6O3S
Molecular Weight456.50 g/mol
Exact Mass456.14
IUPAC Namemethyl 1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
SMILESCOC(=O)C12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)c1cnn(C)n1)C2
InChIInChI=1S/C21H21FN6O3S/c1-26-23-12-19(25-26)32(30)27-8-7-15-9-18-14(10-21(15,13-27)20(29)31-2)11-24-28(18)17-5-3-16(22)4-6-17/h3-6,9,11-12H,7-8,10,13H2,1-2H3
InChIKeyCAXOFXSSMNEFLK-UHFFFAOYSA-N
XLogP1.67
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
CID 86710001
methyl (4aR)-6-(1-amino-3-methyliminoprop-1-en-2-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
CID 163797551
methyl 6-[(3,5-difluoro-4-methoxyphenoxy)sulfanyl-methylamino]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate;sulfane
CID 135159948
[1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-oxazol-2-yl)methanone
CID 139471730
methyl (4aS,6S)-6-azido-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylate
CID 142456105
[(4aR)-1-(4-fluorophenyl)-6-(1-propylpyrazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
CID 135160012
[1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanone
CID 139471643
cyclobutylmethyl (4aR)-1-(4-fluorophenyl)-6-[(6-methoxy-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
CID 66779432
ethane;methyl (2E)-2-[1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ylidene]acetate
CID 142958318
[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
methyl 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethynyl]benzoate
CID 59479941
[6-[[6-(dimethylamino)-3-pyridinyl]sulfanyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
CID 139471769

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate?
The IUPAC name of methyl 1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate (CID 166655585) is methyl 1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate.
What is the SMILES notation for methyl 1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate?
The canonical SMILES for methyl 1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate is COC(=O)C12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)c1cnn(C)n1)C2.
What is the InChIKey of methyl 1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate?
The InChIKey is CAXOFXSSMNEFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3S/c1-26-23-12-19(25-26)32(30)27-8-7-15-9-18-14(10-21(15,13-27)20(29)31-2)11-24-28(18)17-5-3-16(22)4-6-17/h3-6,9,11-12H,7-8,10,13H2,1-2H3.
What are the key properties of methyl 1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate?
methyl 1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate has a molecular weight of 456.50 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate is sourced from PubChem (CID 166655585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).