7-(1,3-dimethylpyrazol-4-yl)-1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine-9-carbonitrile;7-(1,3-dimethylpyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;8-(5-methyl-1H-pyrazol-4-yl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5-oxide;7-(5-methyl-1H-pyrazol-4-yl)-9-propan-2-yl-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine;8-(5-methyl-1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene

C94H91N27OS2 — CID 161468387

About 7-(1,3-dimethylpyrazol-4-yl)-1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine-9-carbonitrile;7-(1,3-dimethylpyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;8-(5-methyl-1H-pyrazol-4-yl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5-oxide;7-(5-methyl-1H-pyrazol-4-yl)-9-propan-2-yl-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine;8-(5-methyl-1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene

7-(1,3-dimethylpyrazol-4-yl)-1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine-9-carbonitrile;7-(1,3-dimethylpyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;8-(5-methyl-1H-pyrazol-4-yl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5-oxide;7-(5-methyl-1H-pyrazol-4-yl)-9-propan-2-yl-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine;8-(5-methyl-1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene (PubChem CID 161468387) has the molecular formula C94H91N27OS2 and a molecular weight of 1679.08 g/mol. Its IUPAC name is 7-(1,3-dimethylpyrazol-4-yl)-1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine-9-carbonitrile;7-(1,3-dimethylpyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;8-(5-methyl-1H-pyrazol-4-yl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5-oxide;7-(5-methyl-1H-pyrazol-4-yl)-9-propan-2-yl-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine;8-(5-methyl-1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene.

Molecular Properties

• Compound Name: 7-(1,3-dimethylpyrazol-4-yl)-1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine-9-carbonitrile;7-(1,3-dimethylpyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;8-(5-methyl-1H-pyrazol-4-yl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5-oxide;7-(5-methyl-1H-pyrazol-4-yl)-9-propan-2-yl-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine;8-(5-methyl-1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene
• PubChem CID: 161468387
• Molecular Formula: C94H91N27OS2
• Molecular Weight: 1679.08 g/mol
• Exact Mass: 1677.73
• IUPAC Name: 7-(1,3-dimethylpyrazol-4-yl)-1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine-9-carbonitrile;7-(1,3-dimethylpyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;8-(5-methyl-1H-pyrazol-4-yl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5-oxide;7-(5-methyl-1H-pyrazol-4-yl)-9-propan-2-yl-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine;8-(5-methyl-1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene
• SMILES: Cc1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2c1CN(C(C)C)CC2.Cc1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2c1CS(=O)CC2.Cc1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2c1CSCC2.Cc1nn(C)cc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2.Cc1nn(C)cc1-c1nc2ccc3n[nH]c(C)c3c2c2c1CC(C#N)CC2
• InChI: InChI=1S/C21H20N6.C20H22N6.C19H19N5.C17H15N5OS.C17H15N5S/c1-11-16(10-27(3)26-11)21-15-8-13(9-22)4-5-14(15)20-17(23-21)6-7-18-19(20)12(2)24-25-18;1-11(2)26-7-6-13-16(10-26)20(14-8-21-24-12(14)3)23-18-5-4-17-15(19(13)18)9-22-25-17;1-11-15(10-24(2)23-11)19-13-6-4-3-5-12(13)18-14-9-20-22-16(14)7-8-17(18)21-19;1-9-11(6-18-21-9)17-13-8-24(23)5-4-10(13)16-12-7-19-22-14(12)2-3-15(16)20-17;1-9-11(6-18-21-9)17-13-8-23-5-4-10(13)16-12-7-19-22-14(12)2-3-15(16)20-17/h6-7,10,13H,4-5,8H2,1-3H3,(H,24,25);4-5,8-9,11H,6-7,10H2,1-3H3,(H,21,24)(H,22,25);7-10H,3-6H2,1-2H3,(H,20,22);2-3,6-7H,4-5,8H2,1H3,(H,18,21)(H,19,22);2-3,6-7H,4-5,8H2,1H3,(H,18,21)(H,19,22)
• InChIKey: WCSXXVIJJLYSAO-UHFFFAOYSA-N
• XLogP: 17.25
• TPSA: 373.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 6
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1679.08
LogP ≤ 5	17.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-dimethylpyrazol-4-yl)-1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine-9-carbonitrile;7-(1,3-dimethylpyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;8-(5-methyl-1H-pyrazol-4-yl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5-oxide;7-(5-methyl-1H-pyrazol-4-yl)-9-propan-2-yl-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine;8-(5-methyl-1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene?

The IUPAC name of 7-(1,3-dimethylpyrazol-4-yl)-1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine-9-carbonitrile;7-(1,3-dimethylpyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;8-(5-methyl-1H-pyrazol-4-yl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5-oxide;7-(5-methyl-1H-pyrazol-4-yl)-9-propan-2-yl-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine;8-(5-methyl-1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene (CID 161468387) is 7-(1,3-dimethylpyrazol-4-yl)-1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine-9-carbonitrile;7-(1,3-dimethylpyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;8-(5-methyl-1H-pyrazol-4-yl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5-oxide;7-(5-methyl-1H-pyrazol-4-yl)-9-propan-2-yl-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine;8-(5-methyl-1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene.

What is the SMILES notation for 7-(1,3-dimethylpyrazol-4-yl)-1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine-9-carbonitrile;7-(1,3-dimethylpyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;8-(5-methyl-1H-pyrazol-4-yl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5-oxide;7-(5-methyl-1H-pyrazol-4-yl)-9-propan-2-yl-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine;8-(5-methyl-1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene?

The canonical SMILES for 7-(1,3-dimethylpyrazol-4-yl)-1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine-9-carbonitrile;7-(1,3-dimethylpyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;8-(5-methyl-1H-pyrazol-4-yl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5-oxide;7-(5-methyl-1H-pyrazol-4-yl)-9-propan-2-yl-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine;8-(5-methyl-1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene is Cc1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2c1CN(C(C)C)CC2.Cc1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2c1CS(=O)CC2.Cc1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2c1CSCC2.Cc1nn(C)cc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2.Cc1nn(C)cc1-c1nc2ccc3n[nH]c(C)c3c2c2c1CC(C#N)CC2.

What is the InChIKey of 7-(1,3-dimethylpyrazol-4-yl)-1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine-9-carbonitrile;7-(1,3-dimethylpyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;8-(5-methyl-1H-pyrazol-4-yl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5-oxide;7-(5-methyl-1H-pyrazol-4-yl)-9-propan-2-yl-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine;8-(5-methyl-1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene?

The InChIKey is WCSXXVIJJLYSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6.C20H22N6.C19H19N5.C17H15N5OS.C17H15N5S/c1-11-16(10-27(3)26-11)21-15-8-13(9-22)4-5-14(15)20-17(23-21)6-7-18-19(20)12(2)24-25-18;1-11(2)26-7-6-13-16(10-26)20(14-8-21-24-12(14)3)23-18-5-4-17-15(19(13)18)9-22-25-17;1-11-15(10-24(2)23-11)19-13-6-4-3-5-12(13)18-14-9-20-22-16(14)7-8-17(18)21-19;1-9-11(6-18-21-9)17-13-8-24(23)5-4-10(13)16-12-7-19-22-14(12)2-3-15(16)20-17;1-9-11(6-18-21-9)17-13-8-23-5-4-10(13)16-12-7-19-22-14(12)2-3-15(16)20-17/h6-7,10,13H,4-5,8H2,1-3H3,(H,24,25);4-5,8-9,11H,6-7,10H2,1-3H3,(H,21,24)(H,22,25);7-10H,3-6H2,1-2H3,(H,20,22);2-3,6-7H,4-5,8H2,1H3,(H,18,21)(H,19,22);2-3,6-7H,4-5,8H2,1H3,(H,18,21)(H,19,22).

What are the key properties of 7-(1,3-dimethylpyrazol-4-yl)-1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine-9-carbonitrile;7-(1,3-dimethylpyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;8-(5-methyl-1H-pyrazol-4-yl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5-oxide;7-(5-methyl-1H-pyrazol-4-yl)-9-propan-2-yl-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine;8-(5-methyl-1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene?

7-(1,3-dimethylpyrazol-4-yl)-1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine-9-carbonitrile;7-(1,3-dimethylpyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;8-(5-methyl-1H-pyrazol-4-yl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5-oxide;7-(5-methyl-1H-pyrazol-4-yl)-9-propan-2-yl-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine;8-(5-methyl-1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene has a molecular weight of 1679.08 g/mol, XLogP of 17.25, 6 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,3-dimethylpyrazol-4-yl)-1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine-9-carbonitrile;7-(1,3-dimethylpyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;8-(5-methyl-1H-pyrazol-4-yl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5-oxide;7-(5-methyl-1H-pyrazol-4-yl)-9-propan-2-yl-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine;8-(5-methyl-1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene is sourced from PubChem (CID 161468387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).