7-(5-tert-butyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;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

C109H100N26O2S2 — CID 159756522

About 7-(5-tert-butyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;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-tert-butyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;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 (PubChem CID 159756522) has the molecular formula C109H100N26O2S2 and a molecular weight of 1870.31 g/mol. Its IUPAC name is 7-(5-tert-butyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;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.

Molecular Properties

• Compound Name: 7-(5-tert-butyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;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
• PubChem CID: 159756522
• Molecular Formula: C109H100N26O2S2
• Molecular Weight: 1870.31 g/mol
• Exact Mass: 1868.80
• IUPAC Name: 7-(5-tert-butyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;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
• SMILES: CC(C)(C)c1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2.CC1(n2cc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cn2)CCS(=O)(=O)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.C21H23N5/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;1-21(2,3)20-15(11-23-26-20)19-13-7-5-4-6-12(13)18-14-10-22-25-16(14)8-9-17(18)24-19/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);8-11H,4-7H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: NEIHQGFFQRDUPC-UHFFFAOYSA-N
• XLogP: 22.46
• TPSA: 376.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1870.31
LogP ≤ 5	22.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 7-(5-tert-butyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;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?

The IUPAC name of 7-(5-tert-butyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;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 (CID 159756522) is 7-(5-tert-butyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;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.

What is the SMILES notation for 7-(5-tert-butyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;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?

The canonical SMILES for 7-(5-tert-butyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;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 is CC(C)(C)c1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2.CC1(n2cc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cn2)CCS(=O)(=O)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 7-(5-tert-butyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;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?

The InChIKey is NEIHQGFFQRDUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5.C22H18N6.C22H23N5O2S.C21H17N5S.C21H23N5/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;1-21(2,3)20-15(11-23-26-20)19-13-7-5-4-6-12(13)18-14-10-22-25-16(14)8-9-17(18)24-19/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);8-11H,4-7H2,1-3H3,(H,22,25)(H,23,26).

What are the key properties of 7-(5-tert-butyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;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-tert-butyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;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 has a molecular weight of 1870.31 g/mol, XLogP of 22.46, 9 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5-tert-butyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;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 is sourced from PubChem (CID 159756522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).