[1,1,1-trifluoro-3-(1H-pyrazol-5-yl)propan-2-yl] formate

C7H7F3N2O2 — CID 174638022

IUPAC[1,1,1-trifluoro-3-(1H-pyrazol-5-yl)propan-2-yl] formate
SMILESO=COC(Cc1ccn[nH]1)C(F)(F)F
InChIInChI=1S/C7H7F3N2O2/c8-7(9,10)6(14-4-13)3-5-1-2-11-12-5/h1-2,4,6H,3H2,(H,11,12)
InChIKeyRIBUWDBFUSABSQ-UHFFFAOYSA-N
MW208.14 g/mol
LogP1.06
Rot. Bonds4

About [1,1,1-trifluoro-3-(1H-pyrazol-5-yl)propan-2-yl] formate

[1,1,1-trifluoro-3-(1H-pyrazol-5-yl)propan-2-yl] formate (PubChem CID 174638022) has the molecular formula C7H7F3N2O2 and a molecular weight of 208.14 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-(1H-pyrazol-5-yl)propan-2-yl] formate.

Molecular Properties

Compound Name[1,1,1-trifluoro-3-(1H-pyrazol-5-yl)propan-2-yl] formate
PubChem CID174638022
Molecular FormulaC7H7F3N2O2
Molecular Weight208.14 g/mol
Exact Mass208.05
IUPAC Name[1,1,1-trifluoro-3-(1H-pyrazol-5-yl)propan-2-yl] formate
SMILESO=COC(Cc1ccn[nH]1)C(F)(F)F
InChIInChI=1S/C7H7F3N2O2/c8-7(9,10)6(14-4-13)3-5-1-2-11-12-5/h1-2,4,6H,3H2,(H,11,12)
InChIKeyRIBUWDBFUSABSQ-UHFFFAOYSA-N
XLogP1.06
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.14
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-3-(1H-pyrazol-5-yl)propan-2-yl] formate?
The IUPAC name of [1,1,1-trifluoro-3-(1H-pyrazol-5-yl)propan-2-yl] formate (CID 174638022) is [1,1,1-trifluoro-3-(1H-pyrazol-5-yl)propan-2-yl] formate.
What is the SMILES notation for [1,1,1-trifluoro-3-(1H-pyrazol-5-yl)propan-2-yl] formate?
The canonical SMILES for [1,1,1-trifluoro-3-(1H-pyrazol-5-yl)propan-2-yl] formate is O=COC(Cc1ccn[nH]1)C(F)(F)F.
What is the InChIKey of [1,1,1-trifluoro-3-(1H-pyrazol-5-yl)propan-2-yl] formate?
The InChIKey is RIBUWDBFUSABSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O2/c8-7(9,10)6(14-4-13)3-5-1-2-11-12-5/h1-2,4,6H,3H2,(H,11,12).
What are the key properties of [1,1,1-trifluoro-3-(1H-pyrazol-5-yl)propan-2-yl] formate?
[1,1,1-trifluoro-3-(1H-pyrazol-5-yl)propan-2-yl] formate has a molecular weight of 208.14 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-3-(1H-pyrazol-5-yl)propan-2-yl] formate is sourced from PubChem (CID 174638022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).