trifluoromethyl 1H-pyrazole-5-carboxylate

C5H3F3N2O2 — CID 130890400

IUPACtrifluoromethyl 1H-pyrazole-5-carboxylate
SMILESO=C(OC(F)(F)F)c1ccn[nH]1
InChIInChI=1S/C5H3F3N2O2/c6-5(7,8)12-4(11)3-1-2-9-10-3/h1-2H,(H,9,10)
InChIKeyGVCWRBCNNRTQOS-UHFFFAOYSA-N
MW180.09 g/mol
LogP1.09
Rot. Bonds1

About trifluoromethyl 1H-pyrazole-5-carboxylate

trifluoromethyl 1H-pyrazole-5-carboxylate (PubChem CID 130890400) has the molecular formula C5H3F3N2O2 and a molecular weight of 180.09 g/mol. Its IUPAC name is trifluoromethyl 1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nametrifluoromethyl 1H-pyrazole-5-carboxylate
PubChem CID130890400
Molecular FormulaC5H3F3N2O2
Molecular Weight180.09 g/mol
Exact Mass180.01
IUPAC Nametrifluoromethyl 1H-pyrazole-5-carboxylate
SMILESO=C(OC(F)(F)F)c1ccn[nH]1
InChIInChI=1S/C5H3F3N2O2/c6-5(7,8)12-4(11)3-1-2-9-10-3/h1-2H,(H,9,10)
InChIKeyGVCWRBCNNRTQOS-UHFFFAOYSA-N
XLogP1.09
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.09
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trifluoromethyl 1H-pyrazole-5-carboxylate?
The IUPAC name of trifluoromethyl 1H-pyrazole-5-carboxylate (CID 130890400) is trifluoromethyl 1H-pyrazole-5-carboxylate.
What is the SMILES notation for trifluoromethyl 1H-pyrazole-5-carboxylate?
The canonical SMILES for trifluoromethyl 1H-pyrazole-5-carboxylate is O=C(OC(F)(F)F)c1ccn[nH]1.
What is the InChIKey of trifluoromethyl 1H-pyrazole-5-carboxylate?
The InChIKey is GVCWRBCNNRTQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2O2/c6-5(7,8)12-4(11)3-1-2-9-10-3/h1-2H,(H,9,10).
What are the key properties of trifluoromethyl 1H-pyrazole-5-carboxylate?
trifluoromethyl 1H-pyrazole-5-carboxylate has a molecular weight of 180.09 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 1H-pyrazole-5-carboxylate is sourced from PubChem (CID 130890400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).