1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(6-pyridin-3-yloxy-2-pyridinyl)naphthalen-1-yl]urea

C35H32N6O2 — CID 54033936

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(6-pyridin-3-yloxy-2-pyridinyl)naphthalen-1-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(6-pyridin-3-yloxy-2-pyridinyl)naphthalen-1-yl]urea (PubChem CID 54033936) has the molecular formula C35H32N6O2 and a molecular weight of 568.68 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(6-pyridin-3-yloxy-2-pyridinyl)naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(6-pyridin-3-yloxy-2-pyridinyl)naphthalen-1-yl]urea
• PubChem CID: 54033936
• Molecular Formula: C35H32N6O2
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.26
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(6-pyridin-3-yloxy-2-pyridinyl)naphthalen-1-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3cccc(Oc4cccnc4)n3)c3ccccc23)cc1
• InChI: InChI=1S/C35H32N6O2/c1-23-14-16-24(17-15-23)41-32(21-31(40-41)35(2,3)4)39-34(42)38-30-19-18-28(26-10-5-6-11-27(26)30)29-12-7-13-33(37-29)43-25-9-8-20-36-22-25/h5-22H,1-4H3,(H2,38,39,42)
• InChIKey: LHPABYVAXAENRS-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	8.52
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-(6-pyridin-3-yloxy-2-pyridinyl)naphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(6-pyridin-3-yloxy-2-pyridinyl)naphthalen-1-yl]urea (CID 54033936) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(6-pyridin-3-yloxy-2-pyridinyl)naphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(6-pyridin-3-yloxy-2-pyridinyl)naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(6-pyridin-3-yloxy-2-pyridinyl)naphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3cccc(Oc4cccnc4)n3)c3ccccc23)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(6-pyridin-3-yloxy-2-pyridinyl)naphthalen-1-yl]urea?

The InChIKey is LHPABYVAXAENRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N6O2/c1-23-14-16-24(17-15-23)41-32(21-31(40-41)35(2,3)4)39-34(42)38-30-19-18-28(26-10-5-6-11-27(26)30)29-12-7-13-33(37-29)43-25-9-8-20-36-22-25/h5-22H,1-4H3,(H2,38,39,42).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(6-pyridin-3-yloxy-2-pyridinyl)naphthalen-1-yl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(6-pyridin-3-yloxy-2-pyridinyl)naphthalen-1-yl]urea has a molecular weight of 568.68 g/mol, XLogP of 8.52, 6 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-(6-pyridin-3-yloxy-2-pyridinyl)naphthalen-1-yl]urea is sourced from PubChem (CID 54033936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).