4-[[4-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoic acid

C23H26N4O4 — CID 24828962

IUPAC4-[[4-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoic acid
SMILESCC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(C(=O)O)cc4)c3)c2C1
InChIInChI=1S/C23H26N4O4/c1-23(2,3)16-8-9-19-18(10-16)20(26-31-19)21(28)25-17-11-24-27(13-17)12-14-4-6-15(7-5-14)22(29)30/h4-7,11,13,16H,8-10,12H2,1-3H3,(H,25,28)(H,29,30)
InChIKeyDWTFCQAYKJLHIY-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.02
Rot. Bonds5

About 4-[[4-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoic acid

4-[[4-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoic acid (PubChem CID 24828962) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 4-[[4-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoic acid
PubChem CID24828962
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name4-[[4-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoic acid
SMILESCC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(C(=O)O)cc4)c3)c2C1
InChIInChI=1S/C23H26N4O4/c1-23(2,3)16-8-9-19-18(10-16)20(26-31-19)21(28)25-17-11-24-27(13-17)12-14-4-6-15(7-5-14)22(29)30/h4-7,11,13,16H,8-10,12H2,1-3H3,(H,25,28)(H,29,30)
InChIKeyDWTFCQAYKJLHIY-UHFFFAOYSA-N
XLogP4.02
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoic acid (CID 24828962) is 4-[[4-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoic acid is CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(C(=O)O)cc4)c3)c2C1.
What is the InChIKey of 4-[[4-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoic acid?
The InChIKey is DWTFCQAYKJLHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-23(2,3)16-8-9-19-18(10-16)20(26-31-19)21(28)25-17-11-24-27(13-17)12-14-4-6-15(7-5-14)22(29)30/h4-7,11,13,16H,8-10,12H2,1-3H3,(H,25,28)(H,29,30).
What are the key properties of 4-[[4-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoic acid?
4-[[4-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoic acid has a molecular weight of 422.49 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 24828962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).