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

C22H21F3N6O — CID 155151866

IUPAC4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]morpholine
SMILESFC(F)(F)c1[nH]ncc1-c1nc2c(N3CCOCC3)cc3[nH]ncc3c2c2c1CCCC2
InChIInChI=1S/C22H21F3N6O/c23-22(24,25)21-15(11-27-30-21)19-13-4-2-1-3-12(13)18-14-10-26-29-16(14)9-17(20(18)28-19)31-5-7-32-8-6-31/h9-11H,1-8H2,(H,26,29)(H,27,30)
InChIKeyIQCQYUSEUREKDS-UHFFFAOYSA-N
MW442.45 g/mol
LogP4.24
Rot. Bonds2

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

4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]morpholine (PubChem CID 155151866) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is 4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]morpholine.

Molecular Properties

Compound Name4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]morpholine
PubChem CID155151866
Molecular FormulaC22H21F3N6O
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC Name4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]morpholine
SMILESFC(F)(F)c1[nH]ncc1-c1nc2c(N3CCOCC3)cc3[nH]ncc3c2c2c1CCCC2
InChIInChI=1S/C22H21F3N6O/c23-22(24,25)21-15(11-27-30-21)19-13-4-2-1-3-12(13)18-14-10-26-29-16(14)9-17(20(18)28-19)31-5-7-32-8-6-31/h9-11H,1-8H2,(H,26,29)(H,27,30)
InChIKeyIQCQYUSEUREKDS-UHFFFAOYSA-N
XLogP4.24
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]morpholine?
The IUPAC name of 4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]morpholine (CID 155151866) is 4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]morpholine.
What is the SMILES notation for 4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]morpholine?
The canonical SMILES for 4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]morpholine is FC(F)(F)c1[nH]ncc1-c1nc2c(N3CCOCC3)cc3[nH]ncc3c2c2c1CCCC2.
What is the InChIKey of 4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]morpholine?
The InChIKey is IQCQYUSEUREKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O/c23-22(24,25)21-15(11-27-30-21)19-13-4-2-1-3-12(13)18-14-10-26-29-16(14)9-17(20(18)28-19)31-5-7-32-8-6-31/h9-11H,1-8H2,(H,26,29)(H,27,30).
What are the key properties of 4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]morpholine?
4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]morpholine has a molecular weight of 442.45 g/mol, XLogP of 4.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]morpholine is sourced from PubChem (CID 155151866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).