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

C21H16F3N3O — CID 142445439

IUPAC4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3-(trifluoromethyl)phenol
SMILESOc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)c(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N3O/c22-21(23,24)16-9-11(28)5-6-14(16)20-13-4-2-1-3-12(13)19-15-10-25-27-17(15)7-8-18(19)26-20/h5-10,28H,1-4H2,(H,25,27)
InChIKeyRGLNCYVVTVVXDH-UHFFFAOYSA-N
MW383.37 g/mol
LogP5.38
Rot. Bonds1

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

4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3-(trifluoromethyl)phenol (PubChem CID 142445439) has the molecular formula C21H16F3N3O and a molecular weight of 383.37 g/mol. Its IUPAC name is 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3-(trifluoromethyl)phenol
PubChem CID142445439
Molecular FormulaC21H16F3N3O
Molecular Weight383.37 g/mol
Exact Mass383.12
IUPAC Name4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3-(trifluoromethyl)phenol
SMILESOc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)c(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N3O/c22-21(23,24)16-9-11(28)5-6-14(16)20-13-4-2-1-3-12(13)19-15-10-25-27-17(15)7-8-18(19)26-20/h5-10,28H,1-4H2,(H,25,27)
InChIKeyRGLNCYVVTVVXDH-UHFFFAOYSA-N
XLogP5.38
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 ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3-(trifluoromethyl)phenol?
The IUPAC name of 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3-(trifluoromethyl)phenol (CID 142445439) is 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3-(trifluoromethyl)phenol.
What is the SMILES notation for 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3-(trifluoromethyl)phenol?
The canonical SMILES for 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3-(trifluoromethyl)phenol is Oc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)c(C(F)(F)F)c1.
What is the InChIKey of 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3-(trifluoromethyl)phenol?
The InChIKey is RGLNCYVVTVVXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O/c22-21(23,24)16-9-11(28)5-6-14(16)20-13-4-2-1-3-12(13)19-15-10-25-27-17(15)7-8-18(19)26-20/h5-10,28H,1-4H2,(H,25,27).
What are the key properties of 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3-(trifluoromethyl)phenol?
4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3-(trifluoromethyl)phenol has a molecular weight of 383.37 g/mol, XLogP of 5.38, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3-(trifluoromethyl)phenol is sourced from PubChem (CID 142445439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).