5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

C5H2F3N2O2- — CID 6986540

IUPAC5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
SMILESO=C([O-])c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C5H3F3N2O2/c6-5(7,8)3-2(4(11)12)1-9-10-3/h1H,(H,9,10)(H,11,12)/p-1
InChIKeyVHKMTORCXXPIFI-UHFFFAOYSA-M
MW179.08 g/mol
LogP-0.21
Rot. Bonds1

About 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

5-(trifluoromethyl)-1H-pyrazole-4-carboxylate (PubChem CID 6986540) has the molecular formula C5H2F3N2O2- and a molecular weight of 179.08 g/mol. Its IUPAC name is 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Name5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
PubChem CID6986540
Molecular FormulaC5H2F3N2O2-
Molecular Weight179.08 g/mol
Exact Mass179.01
IUPAC Name5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
SMILESO=C([O-])c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C5H3F3N2O2/c6-5(7,8)3-2(4(11)12)1-9-10-3/h1H,(H,9,10)(H,11,12)/p-1
InChIKeyVHKMTORCXXPIFI-UHFFFAOYSA-M
XLogP-0.21
TPSA68.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.08
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate (CID 6986540) is 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate is O=C([O-])c1cn[nH]c1C(F)(F)F.
What is the InChIKey of 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The InChIKey is VHKMTORCXXPIFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H3F3N2O2/c6-5(7,8)3-2(4(11)12)1-9-10-3/h1H,(H,9,10)(H,11,12)/p-1.
What are the key properties of 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
5-(trifluoromethyl)-1H-pyrazole-4-carboxylate has a molecular weight of 179.08 g/mol, XLogP of -0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 6986540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).