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

C20H17FN4 — CID 155151770

IUPAC2-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)aniline
SMILESNc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1F
InChIInChI=1S/C20H17FN4/c21-15-9-11(5-6-16(15)22)20-13-4-2-1-3-12(13)19-14-10-23-25-17(14)7-8-18(19)24-20/h5-10H,1-4,22H2,(H,23,25)
InChIKeyRDMZVROFMPPLGJ-UHFFFAOYSA-N
MW332.38 g/mol
LogP4.38
Rot. Bonds1

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

2-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)aniline (PubChem CID 155151770) has the molecular formula C20H17FN4 and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)aniline.

Molecular Properties

Compound Name2-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)aniline
PubChem CID155151770
Molecular FormulaC20H17FN4
Molecular Weight332.38 g/mol
Exact Mass332.14
IUPAC Name2-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)aniline
SMILESNc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1F
InChIInChI=1S/C20H17FN4/c21-15-9-11(5-6-16(15)22)20-13-4-2-1-3-12(13)19-14-10-23-25-17(14)7-8-18(19)24-20/h5-10H,1-4,22H2,(H,23,25)
InChIKeyRDMZVROFMPPLGJ-UHFFFAOYSA-N
XLogP4.38
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 54.38
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 2-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)aniline?
The IUPAC name of 2-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)aniline (CID 155151770) is 2-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)aniline.
What is the SMILES notation for 2-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)aniline?
The canonical SMILES for 2-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)aniline is Nc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1F.
What is the InChIKey of 2-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)aniline?
The InChIKey is RDMZVROFMPPLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4/c21-15-9-11(5-6-16(15)22)20-13-4-2-1-3-12(13)19-14-10-23-25-17(14)7-8-18(19)24-20/h5-10H,1-4,22H2,(H,23,25).
What are the key properties of 2-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)aniline?
2-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)aniline has a molecular weight of 332.38 g/mol, XLogP of 4.38, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)aniline is sourced from PubChem (CID 155151770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).