3-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide

C27H21F3N4O — CID 56660016

IUPAC3-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide
SMILESNCCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3ccc4ccccc4c3c2)cc1
InChIInChI=1S/C27H21F3N4O/c28-27(29,30)25-16-24(34(33-25)21-11-9-20(10-12-21)32-26(35)13-14-31)19-8-7-18-6-5-17-3-1-2-4-22(17)23(18)15-19/h1-12,15-16H,13-14,31H2,(H,32,35)
InChIKeyWEWVTLSRFVLUMO-UHFFFAOYSA-N
MW474.49 g/mol
LogP6.15
Rot. Bonds5

About 3-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide

3-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide (PubChem CID 56660016) has the molecular formula C27H21F3N4O and a molecular weight of 474.49 g/mol. Its IUPAC name is 3-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide.

Molecular Properties

Compound Name3-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide
PubChem CID56660016
Molecular FormulaC27H21F3N4O
Molecular Weight474.49 g/mol
Exact Mass474.17
IUPAC Name3-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide
SMILESNCCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3ccc4ccccc4c3c2)cc1
InChIInChI=1S/C27H21F3N4O/c28-27(29,30)25-16-24(34(33-25)21-11-9-20(10-12-21)32-26(35)13-14-31)19-8-7-18-6-5-17-3-1-2-4-22(17)23(18)15-19/h1-12,15-16H,13-14,31H2,(H,32,35)
InChIKeyWEWVTLSRFVLUMO-UHFFFAOYSA-N
XLogP6.15
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.49
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide?
The IUPAC name of 3-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide (CID 56660016) is 3-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide.
What is the SMILES notation for 3-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide?
The canonical SMILES for 3-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide is NCCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3ccc4ccccc4c3c2)cc1.
What is the InChIKey of 3-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide?
The InChIKey is WEWVTLSRFVLUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O/c28-27(29,30)25-16-24(34(33-25)21-11-9-20(10-12-21)32-26(35)13-14-31)19-8-7-18-6-5-17-3-1-2-4-22(17)23(18)15-19/h1-12,15-16H,13-14,31H2,(H,32,35).
What are the key properties of 3-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide?
3-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide has a molecular weight of 474.49 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide is sourced from PubChem (CID 56660016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).