4-[3-[[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]oxy]propyl]morpholine

C25H27F3N6O2 — CID 155151766

IUPAC4-[3-[[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]oxy]propyl]morpholine
SMILESFC(F)(F)c1[nH]ncc1-c1nc2c(OCCCN3CCOCC3)cc3[nH]ncc3c2c2c1CCCC2
InChIInChI=1S/C25H27F3N6O2/c26-25(27,28)24-18(14-30-33-24)22-16-5-2-1-4-15(16)21-17-13-29-32-19(17)12-20(23(21)31-22)36-9-3-6-34-7-10-35-11-8-34/h12-14H,1-11H2,(H,29,32)(H,30,33)
InChIKeyFFMYWFZXUKKRIJ-UHFFFAOYSA-N
MW500.53 g/mol
LogP4.50
Rot. Bonds6

About 4-[3-[[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]oxy]propyl]morpholine

4-[3-[[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]oxy]propyl]morpholine (PubChem CID 155151766) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is 4-[3-[[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]oxy]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]oxy]propyl]morpholine
PubChem CID155151766
Molecular FormulaC25H27F3N6O2
Molecular Weight500.53 g/mol
Exact Mass500.21
IUPAC Name4-[3-[[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]oxy]propyl]morpholine
SMILESFC(F)(F)c1[nH]ncc1-c1nc2c(OCCCN3CCOCC3)cc3[nH]ncc3c2c2c1CCCC2
InChIInChI=1S/C25H27F3N6O2/c26-25(27,28)24-18(14-30-33-24)22-16-5-2-1-4-15(16)21-17-13-29-32-19(17)12-20(23(21)31-22)36-9-3-6-34-7-10-35-11-8-34/h12-14H,1-11H2,(H,29,32)(H,30,33)
InChIKeyFFMYWFZXUKKRIJ-UHFFFAOYSA-N
XLogP4.50
TPSA91.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 54.50
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 4-[3-[[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]oxy]propyl]morpholine?
The IUPAC name of 4-[3-[[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]oxy]propyl]morpholine (CID 155151766) is 4-[3-[[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]oxy]propyl]morpholine.
What is the SMILES notation for 4-[3-[[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]oxy]propyl]morpholine?
The canonical SMILES for 4-[3-[[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]oxy]propyl]morpholine is FC(F)(F)c1[nH]ncc1-c1nc2c(OCCCN3CCOCC3)cc3[nH]ncc3c2c2c1CCCC2.
What is the InChIKey of 4-[3-[[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]oxy]propyl]morpholine?
The InChIKey is FFMYWFZXUKKRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c26-25(27,28)24-18(14-30-33-24)22-16-5-2-1-4-15(16)21-17-13-29-32-19(17)12-20(23(21)31-22)36-9-3-6-34-7-10-35-11-8-34/h12-14H,1-11H2,(H,29,32)(H,30,33).
What are the key properties of 4-[3-[[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]oxy]propyl]morpholine?
4-[3-[[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]oxy]propyl]morpholine has a molecular weight of 500.53 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]oxy]propyl]morpholine is sourced from PubChem (CID 155151766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).