tert-butyl N-[1-(trifluoromethyl)pyrazol-4-yl]carbamate

C9H12F3N3O2 — CID 99982837

IUPACtert-butyl N-[1-(trifluoromethyl)pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnn(C(F)(F)F)c1
InChIInChI=1S/C9H12F3N3O2/c1-8(2,3)17-7(16)14-6-4-13-15(5-6)9(10,11)12/h4-5H,1-3H3,(H,14,16)
InChIKeyKYOQVXGPRWPJGX-UHFFFAOYSA-N
MW251.21 g/mol
LogP2.71
Rot. Bonds1

About tert-butyl N-[1-(trifluoromethyl)pyrazol-4-yl]carbamate

tert-butyl N-[1-(trifluoromethyl)pyrazol-4-yl]carbamate (PubChem CID 99982837) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is tert-butyl N-[1-(trifluoromethyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(trifluoromethyl)pyrazol-4-yl]carbamate
PubChem CID99982837
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Nametert-butyl N-[1-(trifluoromethyl)pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnn(C(F)(F)F)c1
InChIInChI=1S/C9H12F3N3O2/c1-8(2,3)17-7(16)14-6-4-13-15(5-6)9(10,11)12/h4-5H,1-3H3,(H,14,16)
InChIKeyKYOQVXGPRWPJGX-UHFFFAOYSA-N
XLogP2.71
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(trifluoromethyl)pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(trifluoromethyl)pyrazol-4-yl]carbamate (CID 99982837) is tert-butyl N-[1-(trifluoromethyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(trifluoromethyl)pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(trifluoromethyl)pyrazol-4-yl]carbamate is CC(C)(C)OC(=O)Nc1cnn(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[1-(trifluoromethyl)pyrazol-4-yl]carbamate?
The InChIKey is KYOQVXGPRWPJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-8(2,3)17-7(16)14-6-4-13-15(5-6)9(10,11)12/h4-5H,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-[1-(trifluoromethyl)pyrazol-4-yl]carbamate?
tert-butyl N-[1-(trifluoromethyl)pyrazol-4-yl]carbamate has a molecular weight of 251.21 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(trifluoromethyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 99982837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).