[(4aR)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;methanesulfonic acid;1-methylpiperazine;1-methylpyrazole-4-sulfonyl chloride

C62H69ClF8N14O15S5 — CID 164955324

About [(4aR)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;methanesulfonic acid;1-methylpiperazine;1-methylpyrazole-4-sulfonyl chloride

[(4aR)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;methanesulfonic acid;1-methylpiperazine;1-methylpyrazole-4-sulfonyl chloride (PubChem CID 164955324) has the molecular formula C62H69ClF8N14O15S5 and a molecular weight of 1598.09 g/mol. Its IUPAC name is [(4aR)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;methanesulfonic acid;1-methylpiperazine;1-methylpyrazole-4-sulfonyl chloride.

Molecular Properties

• Compound Name: [(4aR)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;methanesulfonic acid;1-methylpiperazine;1-methylpyrazole-4-sulfonyl chloride
• PubChem CID: 164955324
• Molecular Formula: C62H69ClF8N14O15S5
• Molecular Weight: 1598.09 g/mol
• Exact Mass: 1596.32
• IUPAC Name: [(4aR)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;methanesulfonic acid;1-methylpiperazine;1-methylpyrazole-4-sulfonyl chloride
• SMILES: CN1CCNCC1.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.Cn1cc(S(=O)(=O)Cl)cn1.Cn1cc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)cn1.O=C(c1cc(C(F)(F)F)ccn1)[C@@]12CNCCC1=Cc1c(cnn1-c1ccc(F)cc1)C2
• InChI: InChI=1S/C27H22F4N6O3S.C23H18F4N4O.C5H12N2.C4H5ClN2O2S.3CH4O3S/c1-35-15-22(14-33-35)41(39,40)36-9-7-18-11-24-17(13-34-37(24)21-4-2-20(28)3-5-21)12-26(18,16-36)25(38)23-10-19(6-8-32-23)27(29,30)31;24-17-1-3-18(4-2-17)31-20-10-15-5-7-28-13-22(15,11-14(20)12-30-31)21(32)19-9-16(6-8-29-19)23(25,26)27;1-7-4-2-6-3-5-7;1-7-3-4(2-6-7)10(5,8)9;3*1-5(2,3)4/h2-6,8,10-11,13-15H,7,9,12,16H2,1H3;1-4,6,8-10,12,28H,5,7,11,13H2;6H,2-5H2,1H3;2-3H,1H3;3*1H3,(H,2,3,4)/t26-;22-;;;;;/m00...../s1
• InChIKey: FOFSSEWOKYWFRR-CDVJYBHHSA-N
• XLogP: 6.67
• TPSA: 393.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 9
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1598.09
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;methanesulfonic acid;1-methylpiperazine;1-methylpyrazole-4-sulfonyl chloride?

The IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;methanesulfonic acid;1-methylpiperazine;1-methylpyrazole-4-sulfonyl chloride (CID 164955324) is [(4aR)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;methanesulfonic acid;1-methylpiperazine;1-methylpyrazole-4-sulfonyl chloride.

What is the SMILES notation for [(4aR)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;methanesulfonic acid;1-methylpiperazine;1-methylpyrazole-4-sulfonyl chloride?

The canonical SMILES for [(4aR)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;methanesulfonic acid;1-methylpiperazine;1-methylpyrazole-4-sulfonyl chloride is CN1CCNCC1.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.Cn1cc(S(=O)(=O)Cl)cn1.Cn1cc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)cn1.O=C(c1cc(C(F)(F)F)ccn1)[C@@]12CNCCC1=Cc1c(cnn1-c1ccc(F)cc1)C2.

What is the InChIKey of [(4aR)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;methanesulfonic acid;1-methylpiperazine;1-methylpyrazole-4-sulfonyl chloride?

The InChIKey is FOFSSEWOKYWFRR-CDVJYBHHSA-N. The full InChI is InChI=1S/C27H22F4N6O3S.C23H18F4N4O.C5H12N2.C4H5ClN2O2S.3CH4O3S/c1-35-15-22(14-33-35)41(39,40)36-9-7-18-11-24-17(13-34-37(24)21-4-2-20(28)3-5-21)12-26(18,16-36)25(38)23-10-19(6-8-32-23)27(29,30)31;24-17-1-3-18(4-2-17)31-20-10-15-5-7-28-13-22(15,11-14(20)12-30-31)21(32)19-9-16(6-8-29-19)23(25,26)27;1-7-4-2-6-3-5-7;1-7-3-4(2-6-7)10(5,8)9;3*1-5(2,3)4/h2-6,8,10-11,13-15H,7,9,12,16H2,1H3;1-4,6,8-10,12,28H,5,7,11,13H2;6H,2-5H2,1H3;2-3H,1H3;3*1H3,(H,2,3,4)/t26-;22-;;;;;/m00...../s1.

What are the key properties of [(4aR)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;methanesulfonic acid;1-methylpiperazine;1-methylpyrazole-4-sulfonyl chloride?

[(4aR)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;methanesulfonic acid;1-methylpiperazine;1-methylpyrazole-4-sulfonyl chloride has a molecular weight of 1598.09 g/mol, XLogP of 6.67, 9 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;methanesulfonic acid;1-methylpiperazine;1-methylpyrazole-4-sulfonyl chloride is sourced from PubChem (CID 164955324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).