1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea

C30H36N6O3 — CID 10256389

About 1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea

1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea (PubChem CID 10256389) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is 1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
• PubChem CID: 10256389
• Molecular Formula: C30H36N6O3
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.28
• IUPAC Name: 1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2ccc(N)cc2)n1
• InChI: InChI=1S/C30H36N6O3/c1-30(2,3)27-20-28(36(34-27)22-10-8-21(31)9-11-22)33-29(37)32-25-12-13-26(24-7-5-4-6-23(24)25)39-19-16-35-14-17-38-18-15-35/h4-13,20H,14-19,31H2,1-3H3,(H2,32,33,37)
• InChIKey: FNOHHJHSNNPXEW-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 106.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?

The IUPAC name of 1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea (CID 10256389) is 1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea.

What is the SMILES notation for 1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?

The canonical SMILES for 1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2ccc(N)cc2)n1.

What is the InChIKey of 1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?

The InChIKey is FNOHHJHSNNPXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-30(2,3)27-20-28(36(34-27)22-10-8-21(31)9-11-22)33-29(37)32-25-12-13-26(24-7-5-4-6-23(24)25)39-19-16-35-14-17-38-18-15-35/h4-13,20H,14-19,31H2,1-3H3,(H2,32,33,37).

What are the key properties of 1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?

1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea has a molecular weight of 528.66 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea is sourced from PubChem (CID 10256389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).