1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-(2H-triazolo[4,5-b]pyridin-7-yloxy)phenyl]urea

C26H25FN8O2 — CID 46900268

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-(2H-triazolo[4,5-b]pyridin-7-yloxy)phenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-(2H-triazolo[4,5-b]pyridin-7-yloxy)phenyl]urea (PubChem CID 46900268) has the molecular formula C26H25FN8O2 and a molecular weight of 500.54 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-(2H-triazolo[4,5-b]pyridin-7-yloxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-(2H-triazolo[4,5-b]pyridin-7-yloxy)phenyl]urea
• PubChem CID: 46900268
• Molecular Formula: C26H25FN8O2
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.21
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-(2H-triazolo[4,5-b]pyridin-7-yloxy)phenyl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4n[nH]nc34)cc2F)cc1
• InChI: InChI=1S/C26H25FN8O2/c1-15-5-7-16(8-6-15)35-22(14-21(33-35)26(2,3)4)30-25(36)29-19-10-9-17(13-18(19)27)37-20-11-12-28-24-23(20)31-34-32-24/h5-14H,1-4H3,(H2,29,30,36)(H,28,31,32,34)
• InChIKey: LOZIBMVVCPJBSI-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 122.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-(2H-triazolo[4,5-b]pyridin-7-yloxy)phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-(2H-triazolo[4,5-b]pyridin-7-yloxy)phenyl]urea (CID 46900268) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-(2H-triazolo[4,5-b]pyridin-7-yloxy)phenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-(2H-triazolo[4,5-b]pyridin-7-yloxy)phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-(2H-triazolo[4,5-b]pyridin-7-yloxy)phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4n[nH]nc34)cc2F)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-(2H-triazolo[4,5-b]pyridin-7-yloxy)phenyl]urea?

The InChIKey is LOZIBMVVCPJBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN8O2/c1-15-5-7-16(8-6-15)35-22(14-21(33-35)26(2,3)4)30-25(36)29-19-10-9-17(13-18(19)27)37-20-11-12-28-24-23(20)31-34-32-24/h5-14H,1-4H3,(H2,29,30,36)(H,28,31,32,34).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-(2H-triazolo[4,5-b]pyridin-7-yloxy)phenyl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-(2H-triazolo[4,5-b]pyridin-7-yloxy)phenyl]urea has a molecular weight of 500.54 g/mol, XLogP of 5.72, 5 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-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-(2H-triazolo[4,5-b]pyridin-7-yloxy)phenyl]urea is sourced from PubChem (CID 46900268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).