2,2,2-trifluoroethyl N-(1H-pyrazol-4-yl)carbamate

C6H6F3N3O2 — CID 43540333

IUPAC2,2,2-trifluoroethyl N-(1H-pyrazol-4-yl)carbamate
SMILESO=C(Nc1cn[nH]c1)OCC(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)3-14-5(13)12-4-1-10-11-2-4/h1-2H,3H2,(H,10,11)(H,12,13)
InChIKeyOCPXUIQUCQWUSD-UHFFFAOYSA-N
MW209.13 g/mol
LogP1.52
Rot. Bonds2

About 2,2,2-trifluoroethyl N-(1H-pyrazol-4-yl)carbamate

2,2,2-trifluoroethyl N-(1H-pyrazol-4-yl)carbamate (PubChem CID 43540333) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(1H-pyrazol-4-yl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(1H-pyrazol-4-yl)carbamate
PubChem CID43540333
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name2,2,2-trifluoroethyl N-(1H-pyrazol-4-yl)carbamate
SMILESO=C(Nc1cn[nH]c1)OCC(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)3-14-5(13)12-4-1-10-11-2-4/h1-2H,3H2,(H,10,11)(H,12,13)
InChIKeyOCPXUIQUCQWUSD-UHFFFAOYSA-N
XLogP1.52
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(1H-pyrazol-4-yl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(1H-pyrazol-4-yl)carbamate (CID 43540333) is 2,2,2-trifluoroethyl N-(1H-pyrazol-4-yl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(1H-pyrazol-4-yl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(1H-pyrazol-4-yl)carbamate is O=C(Nc1cn[nH]c1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-(1H-pyrazol-4-yl)carbamate?
The InChIKey is OCPXUIQUCQWUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c7-6(8,9)3-14-5(13)12-4-1-10-11-2-4/h1-2H,3H2,(H,10,11)(H,12,13).
What are the key properties of 2,2,2-trifluoroethyl N-(1H-pyrazol-4-yl)carbamate?
2,2,2-trifluoroethyl N-(1H-pyrazol-4-yl)carbamate has a molecular weight of 209.13 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-(1H-pyrazol-4-yl)carbamate is sourced from PubChem (CID 43540333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).