2,2,2-trifluoroethyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate

C17H20F3N3O2 — CID 67410365

IUPAC2,2,2-trifluoroethyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C17H20F3N3O2/c1-11-5-7-12(8-6-11)23-14(9-13(22-23)16(2,3)4)21-15(24)25-10-17(18,19)20/h5-9H,10H2,1-4H3,(H,21,24)
InChIKeyGJGUKAZPLFZGOK-UHFFFAOYSA-N
MW355.36 g/mol
LogP4.59
Rot. Bonds3

About 2,2,2-trifluoroethyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate

2,2,2-trifluoroethyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate (PubChem CID 67410365) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate
PubChem CID67410365
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Name2,2,2-trifluoroethyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C17H20F3N3O2/c1-11-5-7-12(8-6-11)23-14(9-13(22-23)16(2,3)4)21-15(24)25-10-17(18,19)20/h5-9H,10H2,1-4H3,(H,21,24)
InChIKeyGJGUKAZPLFZGOK-UHFFFAOYSA-N
XLogP4.59
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate (CID 67410365) is 2,2,2-trifluoroethyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)OCC(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate?
The InChIKey is GJGUKAZPLFZGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c1-11-5-7-12(8-6-11)23-14(9-13(22-23)16(2,3)4)21-15(24)25-10-17(18,19)20/h5-9H,10H2,1-4H3,(H,21,24).
What are the key properties of 2,2,2-trifluoroethyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate?
2,2,2-trifluoroethyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate has a molecular weight of 355.36 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate is sourced from PubChem (CID 67410365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).