2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine

C25H18F3N5 — CID 10343467

IUPAC2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine
SMILESNC(N)=Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1
InChIInChI=1S/C25H18F3N5/c26-25(27,28)23-14-22(33(32-23)19-10-8-18(9-11-19)31-24(29)30)17-7-12-21-16(13-17)6-5-15-3-1-2-4-20(15)21/h1-14H,(H4,29,30,31)
InChIKeyUCOYIUOEXIYJFD-UHFFFAOYSA-N
MW445.45 g/mol
LogP5.77
Rot. Bonds3

About 2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine

2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine (PubChem CID 10343467) has the molecular formula C25H18F3N5 and a molecular weight of 445.45 g/mol. Its IUPAC name is 2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine.

Molecular Properties

Compound Name2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine
PubChem CID10343467
Molecular FormulaC25H18F3N5
Molecular Weight445.45 g/mol
Exact Mass445.15
IUPAC Name2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine
SMILESNC(N)=Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1
InChIInChI=1S/C25H18F3N5/c26-25(27,28)23-14-22(33(32-23)19-10-8-18(9-11-19)31-24(29)30)17-7-12-21-16(13-17)6-5-15-3-1-2-4-20(15)21/h1-14H,(H4,29,30,31)
InChIKeyUCOYIUOEXIYJFD-UHFFFAOYSA-N
XLogP5.77
TPSA82.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.45
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine?
The IUPAC name of 2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine (CID 10343467) is 2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine.
What is the SMILES notation for 2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine?
The canonical SMILES for 2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine is NC(N)=Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1.
What is the InChIKey of 2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine?
The InChIKey is UCOYIUOEXIYJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5/c26-25(27,28)23-14-22(33(32-23)19-10-8-18(9-11-19)31-24(29)30)17-7-12-21-16(13-17)6-5-15-3-1-2-4-20(15)21/h1-14H,(H4,29,30,31).
What are the key properties of 2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine?
2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine has a molecular weight of 445.45 g/mol, XLogP of 5.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine is sourced from PubChem (CID 10343467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).