1-[3-tert-butyl-1-[3-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea

C37H36N6O4S — CID 25131974

About 1-[3-tert-butyl-1-[3-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea

1-[3-tert-butyl-1-[3-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea (PubChem CID 25131974) has the molecular formula C37H36N6O4S and a molecular weight of 660.80 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[3-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea
• PubChem CID: 25131974
• Molecular Formula: C37H36N6O4S
• Molecular Weight: 660.80 g/mol
• Exact Mass: 660.25
• IUPAC Name: 1-[3-tert-butyl-1-[3-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCc3cccnc3)c3ccccc23)n(-c2cccc(S(=O)(=O)Nc3ccccc3)c2)n1
• InChI: InChI=1S/C37H36N6O4S/c1-37(2,3)34-24-35(43(41-34)28-14-9-15-29(23-28)48(45,46)42-27-12-5-4-6-13-27)40-36(44)39-32-18-19-33(31-17-8-7-16-30(31)32)47-22-20-26-11-10-21-38-25-26/h4-19,21,23-25,42H,20,22H2,1-3H3,(H2,39,40,44)
• InChIKey: SMECFLKCCHQNQY-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 127.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.80
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[3-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-[3-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea (CID 25131974) is 1-[3-tert-butyl-1-[3-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-[3-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-[3-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCc3cccnc3)c3ccccc23)n(-c2cccc(S(=O)(=O)Nc3ccccc3)c2)n1.

What is the InChIKey of 1-[3-tert-butyl-1-[3-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea?

The InChIKey is SMECFLKCCHQNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N6O4S/c1-37(2,3)34-24-35(43(41-34)28-14-9-15-29(23-28)48(45,46)42-27-12-5-4-6-13-27)40-36(44)39-32-18-19-33(31-17-8-7-16-30(31)32)47-22-20-26-11-10-21-38-25-26/h4-19,21,23-25,42H,20,22H2,1-3H3,(H2,39,40,44).

What are the key properties of 1-[3-tert-butyl-1-[3-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea?

1-[3-tert-butyl-1-[3-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea has a molecular weight of 660.80 g/mol, XLogP of 7.78, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[3-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea is sourced from PubChem (CID 25131974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).