1-[1-(3,4-dichlorophenyl)-3-hydroxypyrazol-5-yl]-3-[4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]naphthalen-1-yl]urea

C27H17Cl2N7O4 — CID 137301428

About 1-[1-(3,4-dichlorophenyl)-3-hydroxypyrazol-5-yl]-3-[4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]naphthalen-1-yl]urea

1-[1-(3,4-dichlorophenyl)-3-hydroxypyrazol-5-yl]-3-[4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]naphthalen-1-yl]urea (PubChem CID 137301428) has the molecular formula C27H17Cl2N7O4 and a molecular weight of 574.38 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)-3-hydroxypyrazol-5-yl]-3-[4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[1-(3,4-dichlorophenyl)-3-hydroxypyrazol-5-yl]-3-[4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]naphthalen-1-yl]urea
• PubChem CID: 137301428
• Molecular Formula: C27H17Cl2N7O4
• Molecular Weight: 574.38 g/mol
• Exact Mass: 573.07
• IUPAC Name: 1-[1-(3,4-dichlorophenyl)-3-hydroxypyrazol-5-yl]-3-[4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]naphthalen-1-yl]urea
• SMILES: O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)cnc23)c2ccccc12)Nc1cc(O)nn1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C27H17Cl2N7O4/c28-17-6-5-14(11-18(17)29)36-22(12-23(37)35-36)33-27(39)32-19-7-8-20(16-4-2-1-3-15(16)19)40-21-9-10-30-26-25(21)31-13-24(38)34-26/h1-13H,(H,35,37)(H,30,34,38)(H2,32,33,39)
• InChIKey: VDLRAMRVXUKIJP-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 147.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.38
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dichlorophenyl)-3-hydroxypyrazol-5-yl]-3-[4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]naphthalen-1-yl]urea?

The IUPAC name of 1-[1-(3,4-dichlorophenyl)-3-hydroxypyrazol-5-yl]-3-[4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]naphthalen-1-yl]urea (CID 137301428) is 1-[1-(3,4-dichlorophenyl)-3-hydroxypyrazol-5-yl]-3-[4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)-3-hydroxypyrazol-5-yl]-3-[4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]naphthalen-1-yl]urea?

The canonical SMILES for 1-[1-(3,4-dichlorophenyl)-3-hydroxypyrazol-5-yl]-3-[4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]naphthalen-1-yl]urea is O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)cnc23)c2ccccc12)Nc1cc(O)nn1-c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 1-[1-(3,4-dichlorophenyl)-3-hydroxypyrazol-5-yl]-3-[4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]naphthalen-1-yl]urea?

The InChIKey is VDLRAMRVXUKIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl2N7O4/c28-17-6-5-14(11-18(17)29)36-22(12-23(37)35-36)33-27(39)32-19-7-8-20(16-4-2-1-3-15(16)19)40-21-9-10-30-26-25(21)31-13-24(38)34-26/h1-13H,(H,35,37)(H,30,34,38)(H2,32,33,39).

What are the key properties of 1-[1-(3,4-dichlorophenyl)-3-hydroxypyrazol-5-yl]-3-[4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]naphthalen-1-yl]urea?

1-[1-(3,4-dichlorophenyl)-3-hydroxypyrazol-5-yl]-3-[4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]naphthalen-1-yl]urea has a molecular weight of 574.38 g/mol, XLogP of 6.11, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3,4-dichlorophenyl)-3-hydroxypyrazol-5-yl]-3-[4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]naphthalen-1-yl]urea is sourced from PubChem (CID 137301428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).