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

C26H30F3N7O — CID 155151764

IUPAC5-[3-(4-methylpiperazin-1-yl)propoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine
SMILESCN1CCN(CCCOc2cc3[nH]ncc3c3c4c(c(-c5cn[nH]c5C(F)(F)F)nc23)CCCC4)CC1
InChIInChI=1S/C26H30F3N7O/c1-35-8-10-36(11-9-35)7-4-12-37-21-13-20-18(14-30-33-20)22-16-5-2-3-6-17(16)23(32-24(21)22)19-15-31-34-25(19)26(27,28)29/h13-15H,2-12H2,1H3,(H,30,33)(H,31,34)
InChIKeyMNXDCKACVQTYBL-UHFFFAOYSA-N
MW513.57 g/mol
LogP4.42
Rot. Bonds6

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

5-[3-(4-methylpiperazin-1-yl)propoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine (PubChem CID 155151764) has the molecular formula C26H30F3N7O and a molecular weight of 513.57 g/mol. Its IUPAC name is 5-[3-(4-methylpiperazin-1-yl)propoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine.

Molecular Properties

Compound Name5-[3-(4-methylpiperazin-1-yl)propoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine
PubChem CID155151764
Molecular FormulaC26H30F3N7O
Molecular Weight513.57 g/mol
Exact Mass513.25
IUPAC Name5-[3-(4-methylpiperazin-1-yl)propoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine
SMILESCN1CCN(CCCOc2cc3[nH]ncc3c3c4c(c(-c5cn[nH]c5C(F)(F)F)nc23)CCCC4)CC1
InChIInChI=1S/C26H30F3N7O/c1-35-8-10-36(11-9-35)7-4-12-37-21-13-20-18(14-30-33-20)22-16-5-2-3-6-17(16)23(32-24(21)22)19-15-31-34-25(19)26(27,28)29/h13-15H,2-12H2,1H3,(H,30,33)(H,31,34)
InChIKeyMNXDCKACVQTYBL-UHFFFAOYSA-N
XLogP4.42
TPSA85.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-methylpiperazin-1-yl)propoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine?
The IUPAC name of 5-[3-(4-methylpiperazin-1-yl)propoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine (CID 155151764) is 5-[3-(4-methylpiperazin-1-yl)propoxy]-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-[3-(4-methylpiperazin-1-yl)propoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine?
The canonical SMILES for 5-[3-(4-methylpiperazin-1-yl)propoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine is CN1CCN(CCCOc2cc3[nH]ncc3c3c4c(c(-c5cn[nH]c5C(F)(F)F)nc23)CCCC4)CC1.
What is the InChIKey of 5-[3-(4-methylpiperazin-1-yl)propoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine?
The InChIKey is MNXDCKACVQTYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O/c1-35-8-10-36(11-9-35)7-4-12-37-21-13-20-18(14-30-33-20)22-16-5-2-3-6-17(16)23(32-24(21)22)19-15-31-34-25(19)26(27,28)29/h13-15H,2-12H2,1H3,(H,30,33)(H,31,34).
What are the key properties of 5-[3-(4-methylpiperazin-1-yl)propoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine?
5-[3-(4-methylpiperazin-1-yl)propoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine has a molecular weight of 513.57 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-methylpiperazin-1-yl)propoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine is sourced from PubChem (CID 155151764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).