1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]naphthalen-1-yl]urea

C33H41N5O3 — CID 11731370

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]naphthalen-1-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]naphthalen-1-yl]urea (PubChem CID 11731370) has the molecular formula C33H41N5O3 and a molecular weight of 555.72 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]naphthalen-1-yl]urea
• PubChem CID: 11731370
• Molecular Formula: C33H41N5O3
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.32
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]naphthalen-1-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3C[C@H](C)O[C@@H](C)C3)c3ccccc23)cc1
• InChI: InChI=1S/C33H41N5O3/c1-22-11-13-25(14-12-22)38-31(19-30(36-38)33(4,5)6)35-32(39)34-28-15-16-29(27-10-8-7-9-26(27)28)40-18-17-37-20-23(2)41-24(3)21-37/h7-16,19,23-24H,17-18,20-21H2,1-6H3,(H2,34,35,39)/t23-,24-/m0/s1
• InChIKey: VZZXGCGHBAJFIX-ZEQRLZLVSA-N
• XLogP: 6.76
• TPSA: 80.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]naphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]naphthalen-1-yl]urea (CID 11731370) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]naphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3C[C@H](C)O[C@@H](C)C3)c3ccccc23)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]naphthalen-1-yl]urea?

The InChIKey is VZZXGCGHBAJFIX-ZEQRLZLVSA-N. The full InChI is InChI=1S/C33H41N5O3/c1-22-11-13-25(14-12-22)38-31(19-30(36-38)33(4,5)6)35-32(39)34-28-15-16-29(27-10-8-7-9-26(27)28)40-18-17-37-20-23(2)41-24(3)21-37/h7-16,19,23-24H,17-18,20-21H2,1-6H3,(H2,34,35,39)/t23-,24-/m0/s1.

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]naphthalen-1-yl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]naphthalen-1-yl]urea has a molecular weight of 555.72 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 11731370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).