5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine

C28H33F3N8 — CID 142445692

About 5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine

5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine (PubChem CID 142445692) has the molecular formula C28H33F3N8 and a molecular weight of 538.62 g/mol. Its IUPAC name is 5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine.

Molecular Properties

• Compound Name: 5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine
• PubChem CID: 142445692
• Molecular Formula: C28H33F3N8
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.28
• IUPAC Name: 5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine
• SMILES: CN1CCN(C2CCN(c3cc4[nH]ncc4c4c5c(c(-c6cn[nH]c6C(F)(F)F)nc34)CCCC5)CC2)CC1
• InChI: InChI=1S/C28H33F3N8/c1-37-10-12-38(13-11-37)17-6-8-39(9-7-17)23-14-22-20(15-32-35-22)24-18-4-2-3-5-19(18)25(34-26(23)24)21-16-33-36-27(21)28(29,30)31/h14-17H,2-13H2,1H3,(H,32,35)(H,33,36)
• InChIKey: ILERVOFMGAHMJZ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 79.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine (CID 142445692) is 5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine.

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

The canonical SMILES for 5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine is CN1CCN(C2CCN(c3cc4[nH]ncc4c4c5c(c(-c6cn[nH]c6C(F)(F)F)nc34)CCCC5)CC2)CC1.

What is the InChIKey of 5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine?

The InChIKey is ILERVOFMGAHMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N8/c1-37-10-12-38(13-11-37)17-6-8-39(9-7-17)23-14-22-20(15-32-35-22)24-18-4-2-3-5-19(18)25(34-26(23)24)21-16-33-36-27(21)28(29,30)31/h14-17H,2-13H2,1H3,(H,32,35)(H,33,36).

What are the key properties of 5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine?

5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine has a molecular weight of 538.62 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine is sourced from PubChem (CID 142445692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).