1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea

C28H25Cl2N7O4 — CID 54766496

About 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea

1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea (PubChem CID 54766496) has the molecular formula C28H25Cl2N7O4 and a molecular weight of 594.46 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
• PubChem CID: 54766496
• Molecular Formula: C28H25Cl2N7O4
• Molecular Weight: 594.46 g/mol
• Exact Mass: 593.13
• IUPAC Name: 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
• SMILES: COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c(Cl)c2Cl)cc1
• InChI: InChI=1S/C28H25Cl2N7O4/c1-28(2,3)20-13-21(37(36-20)15-5-7-16(40-4)8-6-15)34-27(39)33-17-9-10-18(24(30)23(17)29)41-19-11-12-31-26-25(19)32-14-22(38)35-26/h5-14H,1-4H3,(H,31,35,38)(H2,33,34,39)
• InChIKey: URGUKQMNXSNHAJ-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 136.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.46
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea (CID 54766496) is 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea is COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c(Cl)c2Cl)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?

The InChIKey is URGUKQMNXSNHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N7O4/c1-28(2,3)20-13-21(37(36-20)15-5-7-16(40-4)8-6-15)34-27(39)33-17-9-10-18(24(30)23(17)29)41-19-11-12-31-26-25(19)32-14-22(38)35-26/h5-14H,1-4H3,(H,31,35,38)(H2,33,34,39).

What are the key properties of 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?

1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea has a molecular weight of 594.46 g/mol, XLogP of 6.55, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea is sourced from PubChem (CID 54766496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).