3-(5-amino-1H-pyrazol-4-yl)-2,5,6-trifluorophenol

C9H6F3N3O — CID 115112143

IUPAC3-(5-amino-1H-pyrazol-4-yl)-2,5,6-trifluorophenol
SMILESNc1[nH]ncc1-c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C9H6F3N3O/c10-5-1-3(4-2-14-15-9(4)13)6(11)8(16)7(5)12/h1-2,16H,(H3,13,14,15)
InChIKeyOSZVMQWLTGGWHO-UHFFFAOYSA-N
MW229.16 g/mol
LogP1.78
Rot. Bonds1

About 3-(5-amino-1H-pyrazol-4-yl)-2,5,6-trifluorophenol

3-(5-amino-1H-pyrazol-4-yl)-2,5,6-trifluorophenol (PubChem CID 115112143) has the molecular formula C9H6F3N3O and a molecular weight of 229.16 g/mol. Its IUPAC name is 3-(5-amino-1H-pyrazol-4-yl)-2,5,6-trifluorophenol.

Molecular Properties

Compound Name3-(5-amino-1H-pyrazol-4-yl)-2,5,6-trifluorophenol
PubChem CID115112143
Molecular FormulaC9H6F3N3O
Molecular Weight229.16 g/mol
Exact Mass229.05
IUPAC Name3-(5-amino-1H-pyrazol-4-yl)-2,5,6-trifluorophenol
SMILESNc1[nH]ncc1-c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C9H6F3N3O/c10-5-1-3(4-2-14-15-9(4)13)6(11)8(16)7(5)12/h1-2,16H,(H3,13,14,15)
InChIKeyOSZVMQWLTGGWHO-UHFFFAOYSA-N
XLogP1.78
TPSA74.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-1H-pyrazol-4-yl)-2,5,6-trifluorophenol?
The IUPAC name of 3-(5-amino-1H-pyrazol-4-yl)-2,5,6-trifluorophenol (CID 115112143) is 3-(5-amino-1H-pyrazol-4-yl)-2,5,6-trifluorophenol.
What is the SMILES notation for 3-(5-amino-1H-pyrazol-4-yl)-2,5,6-trifluorophenol?
The canonical SMILES for 3-(5-amino-1H-pyrazol-4-yl)-2,5,6-trifluorophenol is Nc1[nH]ncc1-c1cc(F)c(F)c(O)c1F.
What is the InChIKey of 3-(5-amino-1H-pyrazol-4-yl)-2,5,6-trifluorophenol?
The InChIKey is OSZVMQWLTGGWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O/c10-5-1-3(4-2-14-15-9(4)13)6(11)8(16)7(5)12/h1-2,16H,(H3,13,14,15).
What are the key properties of 3-(5-amino-1H-pyrazol-4-yl)-2,5,6-trifluorophenol?
3-(5-amino-1H-pyrazol-4-yl)-2,5,6-trifluorophenol has a molecular weight of 229.16 g/mol, XLogP of 1.78, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-1H-pyrazol-4-yl)-2,5,6-trifluorophenol is sourced from PubChem (CID 115112143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).