5-ethynyl-2-[3-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-1H-pyrazol-5-yl]phenol

C20H12F3N3O — CID 137167504

IUPAC5-ethynyl-2-[3-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-1H-pyrazol-5-yl]phenol
SMILESC#Cc1ccc(-c2cc(-c3ccc(C4(C(F)(F)F)C=N4)cc3)n[nH]2)c(O)c1
InChIInChI=1S/C20H12F3N3O/c1-2-12-3-8-15(18(27)9-12)17-10-16(25-26-17)13-4-6-14(7-5-13)19(11-24-19)20(21,22)23/h1,3-11,27H,(H,25,26)
InChIKeyLEWAGKZGSDGFJE-UHFFFAOYSA-N
MW367.33 g/mol
LogP4.27
Rot. Bonds3

About 5-ethynyl-2-[3-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-1H-pyrazol-5-yl]phenol

5-ethynyl-2-[3-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-1H-pyrazol-5-yl]phenol (PubChem CID 137167504) has the molecular formula C20H12F3N3O and a molecular weight of 367.33 g/mol. Its IUPAC name is 5-ethynyl-2-[3-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-1H-pyrazol-5-yl]phenol.

Molecular Properties

Compound Name5-ethynyl-2-[3-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-1H-pyrazol-5-yl]phenol
PubChem CID137167504
Molecular FormulaC20H12F3N3O
Molecular Weight367.33 g/mol
Exact Mass367.09
IUPAC Name5-ethynyl-2-[3-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-1H-pyrazol-5-yl]phenol
SMILESC#Cc1ccc(-c2cc(-c3ccc(C4(C(F)(F)F)C=N4)cc3)n[nH]2)c(O)c1
InChIInChI=1S/C20H12F3N3O/c1-2-12-3-8-15(18(27)9-12)17-10-16(25-26-17)13-4-6-14(7-5-13)19(11-24-19)20(21,22)23/h1,3-11,27H,(H,25,26)
InChIKeyLEWAGKZGSDGFJE-UHFFFAOYSA-N
XLogP4.27
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(2-Fluorophenyl)-1H-pyrazol-3-yl]phenol
CID 136226476
2-[5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-yl]phenol
CID 762936
2-(5-(4-fluorophenyl)-1H-pyrazol-3-yl)phenol
CID 759784
2-[5-(4-tert-Butyl-phenyl)-1H-pyrazol-3-yl]-phenol
CID 775984
5-Methyl-2-(5-p-tolyl-1H-pyrazol-3-yl)-phenol
CID 775990
2-[5-(4-Fluoro-phenyl)-1H-pyrazol-3-yl]-5-methyl-phenol
CID 781217
2-(5-phenyl-1H-pyrazol-3-yl)phenol
CID 781202
2-[5-(3-fluorophenyl)-1H-pyrazol-3-yl]phenol
CID 644655
2-[5-(2-methylphenyl)-1H-pyrazol-3-yl]phenol
CID 775981
2-(5-(3-fluorophenyl)-1H-pyrazol-3-yl)-5-methylphenol
CID 775998
2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 690719
5-methyl-2-[5-(2-methylphenyl)-1H-pyrazol-3-yl]phenol
CID 775988

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-[3-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-1H-pyrazol-5-yl]phenol?
The IUPAC name of 5-ethynyl-2-[3-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-1H-pyrazol-5-yl]phenol (CID 137167504) is 5-ethynyl-2-[3-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-1H-pyrazol-5-yl]phenol.
What is the SMILES notation for 5-ethynyl-2-[3-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-1H-pyrazol-5-yl]phenol?
The canonical SMILES for 5-ethynyl-2-[3-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-1H-pyrazol-5-yl]phenol is C#Cc1ccc(-c2cc(-c3ccc(C4(C(F)(F)F)C=N4)cc3)n[nH]2)c(O)c1.
What is the InChIKey of 5-ethynyl-2-[3-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-1H-pyrazol-5-yl]phenol?
The InChIKey is LEWAGKZGSDGFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3O/c1-2-12-3-8-15(18(27)9-12)17-10-16(25-26-17)13-4-6-14(7-5-13)19(11-24-19)20(21,22)23/h1,3-11,27H,(H,25,26).
What are the key properties of 5-ethynyl-2-[3-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-1H-pyrazol-5-yl]phenol?
5-ethynyl-2-[3-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-1H-pyrazol-5-yl]phenol has a molecular weight of 367.33 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-[3-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-1H-pyrazol-5-yl]phenol is sourced from PubChem (CID 137167504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).