tert-butyl N-ethyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate

C15H18F3N5O2 — CID 122491091

IUPACtert-butyl N-ethyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)c1cn(-c2cncnc2)nc1C(F)(F)F
InChIInChI=1S/C15H18F3N5O2/c1-5-22(13(24)25-14(2,3)4)11-8-23(10-6-19-9-20-7-10)21-12(11)15(16,17)18/h6-9H,5H2,1-4H3
InChIKeyGYJJPVYWZJPCHM-UHFFFAOYSA-N
MW357.34 g/mol
LogP3.44
Rot. Bonds3

About tert-butyl N-ethyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate

tert-butyl N-ethyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate (PubChem CID 122491091) has the molecular formula C15H18F3N5O2 and a molecular weight of 357.34 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate
PubChem CID122491091
Molecular FormulaC15H18F3N5O2
Molecular Weight357.34 g/mol
Exact Mass357.14
IUPAC Nametert-butyl N-ethyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)c1cn(-c2cncnc2)nc1C(F)(F)F
InChIInChI=1S/C15H18F3N5O2/c1-5-22(13(24)25-14(2,3)4)11-8-23(10-6-19-9-20-7-10)21-12(11)15(16,17)18/h6-9H,5H2,1-4H3
InChIKeyGYJJPVYWZJPCHM-UHFFFAOYSA-N
XLogP3.44
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate (CID 122491091) is tert-butyl N-ethyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate is CCN(C(=O)OC(C)(C)C)c1cn(-c2cncnc2)nc1C(F)(F)F.
What is the InChIKey of tert-butyl N-ethyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate?
The InChIKey is GYJJPVYWZJPCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O2/c1-5-22(13(24)25-14(2,3)4)11-8-23(10-6-19-9-20-7-10)21-12(11)15(16,17)18/h6-9H,5H2,1-4H3.
What are the key properties of tert-butyl N-ethyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate?
tert-butyl N-ethyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate has a molecular weight of 357.34 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 122491091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).