2-[4-[1-(4-methoxyphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]phenyl]ethanol

C20H17F5N2O2 — CID 58806663

IUPAC2-[4-[1-(4-methoxyphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]phenyl]ethanol
SMILESCOc1ccc(-n2nc(C(F)(F)C(F)(F)F)cc2-c2ccc(CCO)cc2)cc1
InChIInChI=1S/C20H17F5N2O2/c1-29-16-8-6-15(7-9-16)27-17(14-4-2-13(3-5-14)10-11-28)12-18(26-27)19(21,22)20(23,24)25/h2-9,12,28H,10-11H2,1H3
InChIKeyYJLCWXRWVYFCNB-UHFFFAOYSA-N
MW412.36 g/mol
LogP4.74
Rot. Bonds6

About 2-[4-[1-(4-methoxyphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]phenyl]ethanol

2-[4-[1-(4-methoxyphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]phenyl]ethanol (PubChem CID 58806663) has the molecular formula C20H17F5N2O2 and a molecular weight of 412.36 g/mol. Its IUPAC name is 2-[4-[1-(4-methoxyphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]phenyl]ethanol.

Molecular Properties

Compound Name2-[4-[1-(4-methoxyphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]phenyl]ethanol
PubChem CID58806663
Molecular FormulaC20H17F5N2O2
Molecular Weight412.36 g/mol
Exact Mass412.12
IUPAC Name2-[4-[1-(4-methoxyphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]phenyl]ethanol
SMILESCOc1ccc(-n2nc(C(F)(F)C(F)(F)F)cc2-c2ccc(CCO)cc2)cc1
InChIInChI=1S/C20H17F5N2O2/c1-29-16-8-6-15(7-9-16)27-17(14-4-2-13(3-5-14)10-11-28)12-18(26-27)19(21,22)20(23,24)25/h2-9,12,28H,10-11H2,1H3
InChIKeyYJLCWXRWVYFCNB-UHFFFAOYSA-N
XLogP4.74
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-[1-(4-methoxyphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]phenyl]ethanol?
The IUPAC name of 2-[4-[1-(4-methoxyphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]phenyl]ethanol (CID 58806663) is 2-[4-[1-(4-methoxyphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]phenyl]ethanol.
What is the SMILES notation for 2-[4-[1-(4-methoxyphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]phenyl]ethanol?
The canonical SMILES for 2-[4-[1-(4-methoxyphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]phenyl]ethanol is COc1ccc(-n2nc(C(F)(F)C(F)(F)F)cc2-c2ccc(CCO)cc2)cc1.
What is the InChIKey of 2-[4-[1-(4-methoxyphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]phenyl]ethanol?
The InChIKey is YJLCWXRWVYFCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N2O2/c1-29-16-8-6-15(7-9-16)27-17(14-4-2-13(3-5-14)10-11-28)12-18(26-27)19(21,22)20(23,24)25/h2-9,12,28H,10-11H2,1H3.
What are the key properties of 2-[4-[1-(4-methoxyphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]phenyl]ethanol?
2-[4-[1-(4-methoxyphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]phenyl]ethanol has a molecular weight of 412.36 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-methoxyphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]phenyl]ethanol is sourced from PubChem (CID 58806663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).