4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol

C21H16F3N3O — CID 142445562

IUPAC4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol
SMILESOc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CC(C(F)(F)F)CC3)cc1
InChIInChI=1S/C21H16F3N3O/c22-21(23,24)12-3-6-14-15(9-12)20(11-1-4-13(28)5-2-11)26-18-8-7-17-16(19(14)18)10-25-27-17/h1-2,4-5,7-8,10,12,28H,3,6,9H2,(H,25,27)
InChIKeyNCODWCDUIINAEG-UHFFFAOYSA-N
MW383.37 g/mol
LogP5.15
Rot. Bonds1

About 4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol

4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol (PubChem CID 142445562) has the molecular formula C21H16F3N3O and a molecular weight of 383.37 g/mol. Its IUPAC name is 4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol.

Molecular Properties

Compound Name4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol
PubChem CID142445562
Molecular FormulaC21H16F3N3O
Molecular Weight383.37 g/mol
Exact Mass383.12
IUPAC Name4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol
SMILESOc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CC(C(F)(F)F)CC3)cc1
InChIInChI=1S/C21H16F3N3O/c22-21(23,24)12-3-6-14-15(9-12)20(11-1-4-13(28)5-2-11)26-18-8-7-17-16(19(14)18)10-25-27-17/h1-2,4-5,7-8,10,12,28H,3,6,9H2,(H,25,27)
InChIKeyNCODWCDUIINAEG-UHFFFAOYSA-N
XLogP5.15
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.37
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol?
The IUPAC name of 4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol (CID 142445562) is 4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol.
What is the SMILES notation for 4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol?
The canonical SMILES for 4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol is Oc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CC(C(F)(F)F)CC3)cc1.
What is the InChIKey of 4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol?
The InChIKey is NCODWCDUIINAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O/c22-21(23,24)12-3-6-14-15(9-12)20(11-1-4-13(28)5-2-11)26-18-8-7-17-16(19(14)18)10-25-27-17/h1-2,4-5,7-8,10,12,28H,3,6,9H2,(H,25,27).
What are the key properties of 4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol?
4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol has a molecular weight of 383.37 g/mol, XLogP of 5.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol is sourced from PubChem (CID 142445562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).