5-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C17H21F3N4O2 — CID 19582743

IUPAC5-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC(C)(C)C1CCc2onc(C(=O)Nc3cnn(CC(F)(F)F)c3)c2C1
InChIInChI=1S/C17H21F3N4O2/c1-16(2,3)10-4-5-13-12(6-10)14(23-26-13)15(25)22-11-7-21-24(8-11)9-17(18,19)20/h7-8,10H,4-6,9H2,1-3H3,(H,22,25)
InChIKeyNQJSGQFXEUPHDD-UHFFFAOYSA-N
MW370.38 g/mol
LogP3.84
Rot. Bonds3

About 5-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

5-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 19582743) has the molecular formula C17H21F3N4O2 and a molecular weight of 370.38 g/mol. Its IUPAC name is 5-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID19582743
Molecular FormulaC17H21F3N4O2
Molecular Weight370.38 g/mol
Exact Mass370.16
IUPAC Name5-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC(C)(C)C1CCc2onc(C(=O)Nc3cnn(CC(F)(F)F)c3)c2C1
InChIInChI=1S/C17H21F3N4O2/c1-16(2,3)10-4-5-13-12(6-10)14(23-26-13)15(25)22-11-7-21-24(8-11)9-17(18,19)20/h7-8,10H,4-6,9H2,1-3H3,(H,22,25)
InChIKeyNQJSGQFXEUPHDD-UHFFFAOYSA-N
XLogP3.84
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 19582743) is 5-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(CC(F)(F)F)c3)c2C1.
What is the InChIKey of 5-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is NQJSGQFXEUPHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O2/c1-16(2,3)10-4-5-13-12(6-10)14(23-26-13)15(25)22-11-7-21-24(8-11)9-17(18,19)20/h7-8,10H,4-6,9H2,1-3H3,(H,22,25).
What are the key properties of 5-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
5-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 370.38 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 19582743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).