3-methyl-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)pyrazol-1-yl]thiolane 1,1-dioxide;7-(1-phenylpyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-pyridin-3-yl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-thiophen-3-yl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-amine

C106H92F3N27O2S2 — CID 160729498

About 3-methyl-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)pyrazol-1-yl]thiolane 1,1-dioxide;7-(1-phenylpyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-pyridin-3-yl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-thiophen-3-yl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-amine

3-methyl-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)pyrazol-1-yl]thiolane 1,1-dioxide;7-(1-phenylpyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-pyridin-3-yl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-thiophen-3-yl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-amine (PubChem CID 160729498) has the molecular formula C106H92F3N27O2S2 and a molecular weight of 1897.22 g/mol. Its IUPAC name is 3-methyl-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)pyrazol-1-yl]thiolane 1,1-dioxide;7-(1-phenylpyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-pyridin-3-yl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-thiophen-3-yl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-amine.

Molecular Properties

• Compound Name: 3-methyl-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)pyrazol-1-yl]thiolane 1,1-dioxide;7-(1-phenylpyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-pyridin-3-yl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-thiophen-3-yl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-amine
• PubChem CID: 160729498
• Molecular Formula: C106H92F3N27O2S2
• Molecular Weight: 1897.22 g/mol
• Exact Mass: 1895.73
• IUPAC Name: 3-methyl-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)pyrazol-1-yl]thiolane 1,1-dioxide;7-(1-phenylpyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-pyridin-3-yl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-thiophen-3-yl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-amine
• SMILES: CC1(n2cc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cn2)CCS(=O)(=O)C1.NC1CCc2c(c(-c3cn[nH]c3C(F)(F)F)nc3ccc4[nH]ncc4c23)C1.c1cc(-c2[nH]ncc2-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cs1.c1ccc(-n2cc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cn2)cc1.c1cncc(-c2[nH]ncc2-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)c1
• InChI: InChI=1S/C23H19N5.C22H18N6.C22H23N5O2S.C21H17N5S.C18H15F3N6/c1-2-6-16(7-3-1)28-14-15(12-25-28)23-18-9-5-4-8-17(18)22-19-13-24-27-20(19)10-11-21(22)26-23;1-2-6-15-14(5-1)20-16-11-24-27-18(16)7-8-19(20)26-22(15)17-12-25-28-21(17)13-4-3-9-23-10-13;1-22(8-9-30(28,29)13-22)27-12-14(10-24-27)21-16-5-3-2-4-15(16)20-17-11-23-26-18(17)6-7-19(20)25-21;1-2-4-14-13(3-1)19-15-9-22-25-17(15)5-6-18(19)24-21(14)16-10-23-26-20(16)12-7-8-27-11-12;19-18(20,21)17-12(7-24-27-17)16-10-5-8(22)1-2-9(10)15-11-6-23-26-13(11)3-4-14(15)25-16/h1-3,6-7,10-14H,4-5,8-9H2,(H,24,27);3-4,7-12H,1-2,5-6H2,(H,24,27)(H,25,28);6-7,10-12H,2-5,8-9,13H2,1H3,(H,23,26);5-11H,1-4H2,(H,22,25)(H,23,26);3-4,6-8H,1-2,5,22H2,(H,23,26)(H,24,27)
• InChIKey: RUDJKTMRTCGATD-UHFFFAOYSA-N
• XLogP: 21.12
• TPSA: 402.58 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 9
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1897.22
LogP ≤ 5	21.12
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)pyrazol-1-yl]thiolane 1,1-dioxide;7-(1-phenylpyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-pyridin-3-yl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-thiophen-3-yl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-amine?

The IUPAC name of 3-methyl-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)pyrazol-1-yl]thiolane 1,1-dioxide;7-(1-phenylpyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-pyridin-3-yl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-thiophen-3-yl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-amine (CID 160729498) is 3-methyl-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)pyrazol-1-yl]thiolane 1,1-dioxide;7-(1-phenylpyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-pyridin-3-yl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-thiophen-3-yl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-amine.

What is the SMILES notation for 3-methyl-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)pyrazol-1-yl]thiolane 1,1-dioxide;7-(1-phenylpyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-pyridin-3-yl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-thiophen-3-yl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-amine?

The canonical SMILES for 3-methyl-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)pyrazol-1-yl]thiolane 1,1-dioxide;7-(1-phenylpyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-pyridin-3-yl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-thiophen-3-yl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-amine is CC1(n2cc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cn2)CCS(=O)(=O)C1.NC1CCc2c(c(-c3cn[nH]c3C(F)(F)F)nc3ccc4[nH]ncc4c23)C1.c1cc(-c2[nH]ncc2-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cs1.c1ccc(-n2cc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cn2)cc1.c1cncc(-c2[nH]ncc2-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)c1.

What is the InChIKey of 3-methyl-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)pyrazol-1-yl]thiolane 1,1-dioxide;7-(1-phenylpyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-pyridin-3-yl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-thiophen-3-yl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-amine?

The InChIKey is RUDJKTMRTCGATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5.C22H18N6.C22H23N5O2S.C21H17N5S.C18H15F3N6/c1-2-6-16(7-3-1)28-14-15(12-25-28)23-18-9-5-4-8-17(18)22-19-13-24-27-20(19)10-11-21(22)26-23;1-2-6-15-14(5-1)20-16-11-24-27-18(16)7-8-19(20)26-22(15)17-12-25-28-21(17)13-4-3-9-23-10-13;1-22(8-9-30(28,29)13-22)27-12-14(10-24-27)21-16-5-3-2-4-15(16)20-17-11-23-26-18(17)6-7-19(20)25-21;1-2-4-14-13(3-1)19-15-9-22-25-17(15)5-6-18(19)24-21(14)16-10-23-26-20(16)12-7-8-27-11-12;19-18(20,21)17-12(7-24-27-17)16-10-5-8(22)1-2-9(10)15-11-6-23-26-13(11)3-4-14(15)25-16/h1-3,6-7,10-14H,4-5,8-9H2,(H,24,27);3-4,7-12H,1-2,5-6H2,(H,24,27)(H,25,28);6-7,10-12H,2-5,8-9,13H2,1H3,(H,23,26);5-11H,1-4H2,(H,22,25)(H,23,26);3-4,6-8H,1-2,5,22H2,(H,23,26)(H,24,27).

What are the key properties of 3-methyl-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)pyrazol-1-yl]thiolane 1,1-dioxide;7-(1-phenylpyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-pyridin-3-yl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-thiophen-3-yl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-amine?

3-methyl-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)pyrazol-1-yl]thiolane 1,1-dioxide;7-(1-phenylpyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-pyridin-3-yl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-thiophen-3-yl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-amine has a molecular weight of 1897.22 g/mol, XLogP of 21.12, 9 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)pyrazol-1-yl]thiolane 1,1-dioxide;7-(1-phenylpyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-pyridin-3-yl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-thiophen-3-yl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-amine is sourced from PubChem (CID 160729498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).