5-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C15H17F3N4O3 — CID 19340851

IUPAC5-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC1CCc2onc(C(=O)Nc3cnn(COCC(F)(F)F)c3)c2C1
InChIInChI=1S/C15H17F3N4O3/c1-9-2-3-12-11(4-9)13(21-25-12)14(23)20-10-5-19-22(6-10)8-24-7-15(16,17)18/h5-6,9H,2-4,7-8H2,1H3,(H,20,23)
InChIKeyZEZKESXNOXJBLX-UHFFFAOYSA-N
MW358.32 g/mol
LogP2.78
Rot. Bonds5

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

5-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 19340851) has the molecular formula C15H17F3N4O3 and a molecular weight of 358.32 g/mol. Its IUPAC name is 5-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID19340851
Molecular FormulaC15H17F3N4O3
Molecular Weight358.32 g/mol
Exact Mass358.13
IUPAC Name5-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC1CCc2onc(C(=O)Nc3cnn(COCC(F)(F)F)c3)c2C1
InChIInChI=1S/C15H17F3N4O3/c1-9-2-3-12-11(4-9)13(21-25-12)14(23)20-10-5-19-22(6-10)8-24-7-15(16,17)18/h5-6,9H,2-4,7-8H2,1H3,(H,20,23)
InChIKeyZEZKESXNOXJBLX-UHFFFAOYSA-N
XLogP2.78
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 19340851) is 5-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CC1CCc2onc(C(=O)Nc3cnn(COCC(F)(F)F)c3)c2C1.
What is the InChIKey of 5-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is ZEZKESXNOXJBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O3/c1-9-2-3-12-11(4-9)13(21-25-12)14(23)20-10-5-19-22(6-10)8-24-7-15(16,17)18/h5-6,9H,2-4,7-8H2,1H3,(H,20,23).
What are the key properties of 5-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
5-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 358.32 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 19340851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).