2-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]phenol

C11H7F5N2O — CID 137175065

IUPAC2-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]phenol
SMILESOc1ccccc1-c1cc(C(F)(F)C(F)(F)F)[nH]n1
InChIInChI=1S/C11H7F5N2O/c12-10(13,11(14,15)16)9-5-7(17-18-9)6-3-1-2-4-8(6)19/h1-5,19H,(H,17,18)
InChIKeyBFVLMIOZDXXEJU-UHFFFAOYSA-N
MW278.18 g/mol
LogP3.44
Rot. Bonds2

About 2-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]phenol

2-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]phenol (PubChem CID 137175065) has the molecular formula C11H7F5N2O and a molecular weight of 278.18 g/mol. Its IUPAC name is 2-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name2-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]phenol
PubChem CID137175065
Molecular FormulaC11H7F5N2O
Molecular Weight278.18 g/mol
Exact Mass278.05
IUPAC Name2-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]phenol
SMILESOc1ccccc1-c1cc(C(F)(F)C(F)(F)F)[nH]n1
InChIInChI=1S/C11H7F5N2O/c12-10(13,11(14,15)16)9-5-7(17-18-9)6-3-1-2-4-8(6)19/h1-5,19H,(H,17,18)
InChIKeyBFVLMIOZDXXEJU-UHFFFAOYSA-N
XLogP3.44
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]phenol?
The IUPAC name of 2-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]phenol (CID 137175065) is 2-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 2-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 2-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]phenol is Oc1ccccc1-c1cc(C(F)(F)C(F)(F)F)[nH]n1.
What is the InChIKey of 2-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]phenol?
The InChIKey is BFVLMIOZDXXEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F5N2O/c12-10(13,11(14,15)16)9-5-7(17-18-9)6-3-1-2-4-8(6)19/h1-5,19H,(H,17,18).
What are the key properties of 2-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]phenol?
2-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 278.18 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 137175065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).