3-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]propanamide

C27H21F3N4O — CID 56683826

IUPAC3-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]propanamide
SMILESNC(=O)CCNc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1
InChIInChI=1S/C27H21F3N4O/c28-27(29,30)25-16-24(34(33-25)21-10-8-20(9-11-21)32-14-13-26(31)35)19-7-12-23-18(15-19)6-5-17-3-1-2-4-22(17)23/h1-12,15-16,32H,13-14H2,(H2,31,35)
InChIKeyQJFVSTHBXDYJOM-UHFFFAOYSA-N
MW474.49 g/mol
LogP6.15
Rot. Bonds6

About 3-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]propanamide

3-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]propanamide (PubChem CID 56683826) has the molecular formula C27H21F3N4O and a molecular weight of 474.49 g/mol. Its IUPAC name is 3-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]propanamide.

Molecular Properties

Compound Name3-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]propanamide
PubChem CID56683826
Molecular FormulaC27H21F3N4O
Molecular Weight474.49 g/mol
Exact Mass474.17
IUPAC Name3-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]propanamide
SMILESNC(=O)CCNc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1
InChIInChI=1S/C27H21F3N4O/c28-27(29,30)25-16-24(34(33-25)21-10-8-20(9-11-21)32-14-13-26(31)35)19-7-12-23-18(15-19)6-5-17-3-1-2-4-22(17)23/h1-12,15-16,32H,13-14H2,(H2,31,35)
InChIKeyQJFVSTHBXDYJOM-UHFFFAOYSA-N
XLogP6.15
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]propanamide with MolForge

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

Launch Full Analysis

Related Compounds

2-Amino-N-(4-(5-(2-phenanthrenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)acetamide
CID 10027278
Ilk-IN-1
CID 51051074
N-(4-{3-[2-(methylcarbamoyl)ethyl]-5-[4'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl]-1H-pyrazol-1-yl}phenyl)prop-2-ynamide
CID 139593556
4-(3-(3,5-bis(trifluoromethyl)phenyl)-1-(naphthalen-2-yl)-1H-pyrazol-5-yl)-N-(5-(diethylamino)pentan-2-yl)butanamide
CID 11563597
N-(5-(diethylamino)pentan-2-yl)-4-(1-(naphthalen-2-yl)-3-(3-(trifluoromethyl)phenyl)-1H-pyrazol-5-yl)butanamide
CID 11706775
2-[4-[5-Phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine
CID 10343467
N-ethyl-3-[1-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide
CID 54577250
3-[1-[4-(dimethylsulfamoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide
CID 118366027
N-[(2,5-dimethylphenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 25106309
2-(3-Aminomethyl-phenyl)-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid {3-[(cyclopropylmethyl-amino)-naphthalen-2-yl-methyl]-phenyl}-amide
CID 126665786
N-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]acetamide
CID 138698562
Ilk-IN-2
CID 118986645

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]propanamide?
The IUPAC name of 3-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]propanamide (CID 56683826) is 3-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]propanamide.
What is the SMILES notation for 3-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]propanamide?
The canonical SMILES for 3-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]propanamide is NC(=O)CCNc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1.
What is the InChIKey of 3-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]propanamide?
The InChIKey is QJFVSTHBXDYJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O/c28-27(29,30)25-16-24(34(33-25)21-10-8-20(9-11-21)32-14-13-26(31)35)19-7-12-23-18(15-19)6-5-17-3-1-2-4-22(17)23/h1-12,15-16,32H,13-14H2,(H2,31,35).
What are the key properties of 3-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]propanamide?
3-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]propanamide has a molecular weight of 474.49 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]propanamide is sourced from PubChem (CID 56683826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).