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

C22H24F2N4O2 — CID 16740890

IUPAC5-tert-butyl-N-[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(F)cc4F)c3)c2C1
InChIInChI=1S/C22H24F2N4O2/c1-22(2,3)14-5-7-19-17(8-14)20(27-30-19)21(29)26-16-10-25-28(12-16)11-13-4-6-15(23)9-18(13)24/h4,6,9-10,12,14H,5,7-8,11H2,1-3H3,(H,26,29)
InChIKeyWUJDLNGQCIWAGZ-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.60
Rot. Bonds4

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

5-tert-butyl-N-[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 16740890) has the molecular formula C22H24F2N4O2 and a molecular weight of 414.46 g/mol. Its IUPAC name is 5-tert-butyl-N-[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID16740890
Molecular FormulaC22H24F2N4O2
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name5-tert-butyl-N-[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(F)cc4F)c3)c2C1
InChIInChI=1S/C22H24F2N4O2/c1-22(2,3)14-5-7-19-17(8-14)20(27-30-19)21(29)26-16-10-25-28(12-16)11-13-4-6-15(23)9-18(13)24/h4,6,9-10,12,14H,5,7-8,11H2,1-3H3,(H,26,29)
InChIKeyWUJDLNGQCIWAGZ-UHFFFAOYSA-N
XLogP4.60
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.60
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-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 16740890) is 5-tert-butyl-N-[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(F)cc4F)c3)c2C1.
What is the InChIKey of 5-tert-butyl-N-[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is WUJDLNGQCIWAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O2/c1-22(2,3)14-5-7-19-17(8-14)20(27-30-19)21(29)26-16-10-25-28(12-16)11-13-4-6-15(23)9-18(13)24/h4,6,9-10,12,14H,5,7-8,11H2,1-3H3,(H,26,29).
What are the key properties of 5-tert-butyl-N-[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
5-tert-butyl-N-[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 414.46 g/mol, XLogP of 4.60, 4 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-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 16740890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).