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

C22H25IN4O2 — CID 16740888

IUPAC5-tert-butyl-N-[1-[(2-iodophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccccc4I)c3)c2C1
InChIInChI=1S/C22H25IN4O2/c1-22(2,3)15-8-9-19-17(10-15)20(26-29-19)21(28)25-16-11-24-27(13-16)12-14-6-4-5-7-18(14)23/h4-7,11,13,15H,8-10,12H2,1-3H3,(H,25,28)
InChIKeyVMPVBORXMMAQQF-UHFFFAOYSA-N
MW504.37 g/mol
LogP4.93
Rot. Bonds4

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

5-tert-butyl-N-[1-[(2-iodophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 16740888) has the molecular formula C22H25IN4O2 and a molecular weight of 504.37 g/mol. Its IUPAC name is 5-tert-butyl-N-[1-[(2-iodophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[1-[(2-iodophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID16740888
Molecular FormulaC22H25IN4O2
Molecular Weight504.37 g/mol
Exact Mass504.10
IUPAC Name5-tert-butyl-N-[1-[(2-iodophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccccc4I)c3)c2C1
InChIInChI=1S/C22H25IN4O2/c1-22(2,3)15-8-9-19-17(10-15)20(26-29-19)21(28)25-16-11-24-27(13-16)12-14-6-4-5-7-18(14)23/h4-7,11,13,15H,8-10,12H2,1-3H3,(H,25,28)
InChIKeyVMPVBORXMMAQQF-UHFFFAOYSA-N
XLogP4.93
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.37
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[1-[(2-iodophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[1-[(2-iodophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 16740888) is 5-tert-butyl-N-[1-[(2-iodophenyl)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-iodophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[1-[(2-iodophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccccc4I)c3)c2C1.
What is the InChIKey of 5-tert-butyl-N-[1-[(2-iodophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is VMPVBORXMMAQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25IN4O2/c1-22(2,3)15-8-9-19-17(10-15)20(26-29-19)21(28)25-16-11-24-27(13-16)12-14-6-4-5-7-18(14)23/h4-7,11,13,15H,8-10,12H2,1-3H3,(H,25,28).
What are the key properties of 5-tert-butyl-N-[1-[(2-iodophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
5-tert-butyl-N-[1-[(2-iodophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 504.37 g/mol, XLogP of 4.93, 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-iodophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 16740888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).