[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate

C6H5F3N2O3 — CID 90333511

IUPAC[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate
SMILESCn1nc(C(F)(F)F)cc1OC(=O)O
InChIInChI=1S/C6H5F3N2O3/c1-11-4(14-5(12)13)2-3(10-11)6(7,8)9/h2H,1H3,(H,12,13)
InChIKeyUKZOFNLWKKTYCL-UHFFFAOYSA-N
MW210.11 g/mol
LogP1.50
Rot. Bonds1

About [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate

[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate (PubChem CID 90333511) has the molecular formula C6H5F3N2O3 and a molecular weight of 210.11 g/mol. Its IUPAC name is [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate
PubChem CID90333511
Molecular FormulaC6H5F3N2O3
Molecular Weight210.11 g/mol
Exact Mass210.03
IUPAC Name[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate
SMILESCn1nc(C(F)(F)F)cc1OC(=O)O
InChIInChI=1S/C6H5F3N2O3/c1-11-4(14-5(12)13)2-3(10-11)6(7,8)9/h2H,1H3,(H,12,13)
InChIKeyUKZOFNLWKKTYCL-UHFFFAOYSA-N
XLogP1.50
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.11
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate?
The IUPAC name of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate (CID 90333511) is [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate?
The canonical SMILES for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate is Cn1nc(C(F)(F)F)cc1OC(=O)O.
What is the InChIKey of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate?
The InChIKey is UKZOFNLWKKTYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O3/c1-11-4(14-5(12)13)2-3(10-11)6(7,8)9/h2H,1H3,(H,12,13).
What are the key properties of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate?
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate has a molecular weight of 210.11 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 90333511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).