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

C21H17F3N4 — CID 164610379

IUPAC4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-(trifluoromethyl)aniline
SMILESNc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1C(F)(F)F
InChIInChI=1S/C21H17F3N4/c22-21(23,24)15-9-11(5-6-16(15)25)20-13-4-2-1-3-12(13)19-14-10-26-28-17(14)7-8-18(19)27-20/h5-10H,1-4,25H2,(H,26,28)
InChIKeyJAKCZARPBQVUAP-UHFFFAOYSA-N
MW382.39 g/mol
LogP5.26
Rot. Bonds1

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

4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-(trifluoromethyl)aniline (PubChem CID 164610379) has the molecular formula C21H17F3N4 and a molecular weight of 382.39 g/mol. Its IUPAC name is 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-(trifluoromethyl)aniline
PubChem CID164610379
Molecular FormulaC21H17F3N4
Molecular Weight382.39 g/mol
Exact Mass382.14
IUPAC Name4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-(trifluoromethyl)aniline
SMILESNc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1C(F)(F)F
InChIInChI=1S/C21H17F3N4/c22-21(23,24)15-9-11(5-6-16(15)25)20-13-4-2-1-3-12(13)19-14-10-26-28-17(14)7-8-18(19)27-20/h5-10H,1-4,25H2,(H,26,28)
InChIKeyJAKCZARPBQVUAP-UHFFFAOYSA-N
XLogP5.26
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.39
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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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)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-(trifluoromethyl)aniline (CID 164610379) is 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-(trifluoromethyl)aniline is Nc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1C(F)(F)F.
What is the InChIKey of 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-(trifluoromethyl)aniline?
The InChIKey is JAKCZARPBQVUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4/c22-21(23,24)15-9-11(5-6-16(15)25)20-13-4-2-1-3-12(13)19-14-10-26-28-17(14)7-8-18(19)27-20/h5-10H,1-4,25H2,(H,26,28).
What are the key properties of 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-(trifluoromethyl)aniline?
4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-(trifluoromethyl)aniline has a molecular weight of 382.39 g/mol, XLogP of 5.26, 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)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 164610379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).