N-(1-tert-butylpyrazol-4-yl)-3-(2-hydroxynaphthalen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid

C23H23F3N4O5 — CID 136962134

About N-(1-tert-butylpyrazol-4-yl)-3-(2-hydroxynaphthalen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-(1-tert-butylpyrazol-4-yl)-3-(2-hydroxynaphthalen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 136962134) has the molecular formula C23H23F3N4O5 and a molecular weight of 492.45 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-3-(2-hydroxynaphthalen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(1-tert-butylpyrazol-4-yl)-3-(2-hydroxynaphthalen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 136962134
• Molecular Formula: C23H23F3N4O5
• Molecular Weight: 492.45 g/mol
• Exact Mass: 492.16
• IUPAC Name: N-(1-tert-butylpyrazol-4-yl)-3-(2-hydroxynaphthalen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)n1cc(NC(=O)C2CC(c3c(O)ccc4ccccc34)=NO2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H22N4O3.C2HF3O2/c1-21(2,3)25-12-14(11-22-25)23-20(27)18-10-16(24-28-18)19-15-7-5-4-6-13(15)8-9-17(19)26;3-2(4,5)1(6)7/h4-9,11-12,18,26H,10H2,1-3H3,(H,23,27);(H,6,7)
• InChIKey: UAXGUAYZQHHWOK-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 126.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.45
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)-3-(2-hydroxynaphthalen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-3-(2-hydroxynaphthalen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 136962134) is N-(1-tert-butylpyrazol-4-yl)-3-(2-hydroxynaphthalen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-3-(2-hydroxynaphthalen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-3-(2-hydroxynaphthalen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid is CC(C)(C)n1cc(NC(=O)C2CC(c3c(O)ccc4ccccc34)=NO2)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-3-(2-hydroxynaphthalen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is UAXGUAYZQHHWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3.C2HF3O2/c1-21(2,3)25-12-14(11-22-25)23-20(27)18-10-16(24-28-18)19-15-7-5-4-6-13(15)8-9-17(19)26;3-2(4,5)1(6)7/h4-9,11-12,18,26H,10H2,1-3H3,(H,23,27);(H,6,7).

What are the key properties of N-(1-tert-butylpyrazol-4-yl)-3-(2-hydroxynaphthalen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid?

N-(1-tert-butylpyrazol-4-yl)-3-(2-hydroxynaphthalen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 492.45 g/mol, XLogP of 4.26, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-tert-butylpyrazol-4-yl)-3-(2-hydroxynaphthalen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 136962134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).