1H-pyrazol-5-yl trifluoromethyl carbonate

C5H3F3N2O3 — CID 174740176

IUPAC1H-pyrazol-5-yl trifluoromethyl carbonate
SMILESO=C(Oc1ccn[nH]1)OC(F)(F)F
InChIInChI=1S/C5H3F3N2O3/c6-5(7,8)13-4(11)12-3-1-2-9-10-3/h1-2H,(H,9,10)
InChIKeyDHPPDYCALFTVMO-UHFFFAOYSA-N
MW196.08 g/mol
LogP1.44
Rot. Bonds1

About 1H-pyrazol-5-yl trifluoromethyl carbonate

1H-pyrazol-5-yl trifluoromethyl carbonate (PubChem CID 174740176) has the molecular formula C5H3F3N2O3 and a molecular weight of 196.08 g/mol. Its IUPAC name is 1H-pyrazol-5-yl trifluoromethyl carbonate.

Molecular Properties

Compound Name1H-pyrazol-5-yl trifluoromethyl carbonate
PubChem CID174740176
Molecular FormulaC5H3F3N2O3
Molecular Weight196.08 g/mol
Exact Mass196.01
IUPAC Name1H-pyrazol-5-yl trifluoromethyl carbonate
SMILESO=C(Oc1ccn[nH]1)OC(F)(F)F
InChIInChI=1S/C5H3F3N2O3/c6-5(7,8)13-4(11)12-3-1-2-9-10-3/h1-2H,(H,9,10)
InChIKeyDHPPDYCALFTVMO-UHFFFAOYSA-N
XLogP1.44
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.08
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrazol-5-yl trifluoromethyl carbonate?
The IUPAC name of 1H-pyrazol-5-yl trifluoromethyl carbonate (CID 174740176) is 1H-pyrazol-5-yl trifluoromethyl carbonate.
What is the SMILES notation for 1H-pyrazol-5-yl trifluoromethyl carbonate?
The canonical SMILES for 1H-pyrazol-5-yl trifluoromethyl carbonate is O=C(Oc1ccn[nH]1)OC(F)(F)F.
What is the InChIKey of 1H-pyrazol-5-yl trifluoromethyl carbonate?
The InChIKey is DHPPDYCALFTVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2O3/c6-5(7,8)13-4(11)12-3-1-2-9-10-3/h1-2H,(H,9,10).
What are the key properties of 1H-pyrazol-5-yl trifluoromethyl carbonate?
1H-pyrazol-5-yl trifluoromethyl carbonate has a molecular weight of 196.08 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazol-5-yl trifluoromethyl carbonate is sourced from PubChem (CID 174740176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).