2-[1-methyl-3-(1,1,2,2-tetrafluoroethyl)pyrazol-5-yl]phenol

C12H10F4N2O — CID 972477

IUPAC2-[1-methyl-3-(1,1,2,2-tetrafluoroethyl)pyrazol-5-yl]phenol
SMILESCn1nc(C(F)(F)C(F)F)cc1-c1ccccc1O
InChIInChI=1S/C12H10F4N2O/c1-18-8(7-4-2-3-5-9(7)19)6-10(17-18)12(15,16)11(13)14/h2-6,11,19H,1H3
InChIKeyRGMWBWUILUOXPL-UHFFFAOYSA-N
MW274.22 g/mol
LogP3.15
Rot. Bonds3

About 2-[1-methyl-3-(1,1,2,2-tetrafluoroethyl)pyrazol-5-yl]phenol

2-[1-methyl-3-(1,1,2,2-tetrafluoroethyl)pyrazol-5-yl]phenol (PubChem CID 972477) has the molecular formula C12H10F4N2O and a molecular weight of 274.22 g/mol. Its IUPAC name is 2-[1-methyl-3-(1,1,2,2-tetrafluoroethyl)pyrazol-5-yl]phenol.

Molecular Properties

Compound Name2-[1-methyl-3-(1,1,2,2-tetrafluoroethyl)pyrazol-5-yl]phenol
PubChem CID972477
Molecular FormulaC12H10F4N2O
Molecular Weight274.22 g/mol
Exact Mass274.07
IUPAC Name2-[1-methyl-3-(1,1,2,2-tetrafluoroethyl)pyrazol-5-yl]phenol
SMILESCn1nc(C(F)(F)C(F)F)cc1-c1ccccc1O
InChIInChI=1S/C12H10F4N2O/c1-18-8(7-4-2-3-5-9(7)19)6-10(17-18)12(15,16)11(13)14/h2-6,11,19H,1H3
InChIKeyRGMWBWUILUOXPL-UHFFFAOYSA-N
XLogP3.15
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-3-(1,1,2,2-tetrafluoroethyl)pyrazol-5-yl]phenol?
The IUPAC name of 2-[1-methyl-3-(1,1,2,2-tetrafluoroethyl)pyrazol-5-yl]phenol (CID 972477) is 2-[1-methyl-3-(1,1,2,2-tetrafluoroethyl)pyrazol-5-yl]phenol.
What is the SMILES notation for 2-[1-methyl-3-(1,1,2,2-tetrafluoroethyl)pyrazol-5-yl]phenol?
The canonical SMILES for 2-[1-methyl-3-(1,1,2,2-tetrafluoroethyl)pyrazol-5-yl]phenol is Cn1nc(C(F)(F)C(F)F)cc1-c1ccccc1O.
What is the InChIKey of 2-[1-methyl-3-(1,1,2,2-tetrafluoroethyl)pyrazol-5-yl]phenol?
The InChIKey is RGMWBWUILUOXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4N2O/c1-18-8(7-4-2-3-5-9(7)19)6-10(17-18)12(15,16)11(13)14/h2-6,11,19H,1H3.
What are the key properties of 2-[1-methyl-3-(1,1,2,2-tetrafluoroethyl)pyrazol-5-yl]phenol?
2-[1-methyl-3-(1,1,2,2-tetrafluoroethyl)pyrazol-5-yl]phenol has a molecular weight of 274.22 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-3-(1,1,2,2-tetrafluoroethyl)pyrazol-5-yl]phenol is sourced from PubChem (CID 972477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).