2,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol

C20H15F2N3O — CID 142445493

IUPAC2,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol
SMILESOc1cc(F)c(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1F
InChIInChI=1S/C20H15F2N3O/c21-14-8-18(26)15(22)7-12(14)20-11-4-2-1-3-10(11)19-13-9-23-25-16(13)5-6-17(19)24-20/h5-9,26H,1-4H2,(H,23,25)
InChIKeyIDKWDGGTVPVOFD-UHFFFAOYSA-N
MW351.36 g/mol
LogP4.64
Rot. Bonds1

About 2,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol

2,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol (PubChem CID 142445493) has the molecular formula C20H15F2N3O and a molecular weight of 351.36 g/mol. Its IUPAC name is 2,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol.

Molecular Properties

Compound Name2,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol
PubChem CID142445493
Molecular FormulaC20H15F2N3O
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name2,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol
SMILESOc1cc(F)c(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1F
InChIInChI=1S/C20H15F2N3O/c21-14-8-18(26)15(22)7-12(14)20-11-4-2-1-3-10(11)19-13-9-23-25-16(13)5-6-17(19)24-20/h5-9,26H,1-4H2,(H,23,25)
InChIKeyIDKWDGGTVPVOFD-UHFFFAOYSA-N
XLogP4.64
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol?
The IUPAC name of 2,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol (CID 142445493) is 2,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol.
What is the SMILES notation for 2,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol?
The canonical SMILES for 2,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol is Oc1cc(F)c(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1F.
What is the InChIKey of 2,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol?
The InChIKey is IDKWDGGTVPVOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O/c21-14-8-18(26)15(22)7-12(14)20-11-4-2-1-3-10(11)19-13-9-23-25-16(13)5-6-17(19)24-20/h5-9,26H,1-4H2,(H,23,25).
What are the key properties of 2,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol?
2,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol has a molecular weight of 351.36 g/mol, XLogP of 4.64, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol is sourced from PubChem (CID 142445493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).