1-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]urea

C29H30N6O3S — CID 170611963

About 1-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]urea

1-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]urea (PubChem CID 170611963) has the molecular formula C29H30N6O3S and a molecular weight of 542.67 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]urea
• PubChem CID: 170611963
• Molecular Formula: C29H30N6O3S
• Molecular Weight: 542.67 g/mol
• Exact Mass: 542.21
• IUPAC Name: 1-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]urea
• SMILES: CSc1cc(Oc2ccnc3c2CCC(=O)N3)ccc1NC(=O)Nc1cc(C(C)C)nn1-c1ccc(C)cc1
• InChI: InChI=1S/C29H30N6O3S/c1-17(2)23-16-26(35(34-23)19-7-5-18(3)6-8-19)32-29(37)31-22-11-9-20(15-25(22)39-4)38-24-13-14-30-28-21(24)10-12-27(36)33-28/h5-9,11,13-17H,10,12H2,1-4H3,(H,30,33,36)(H2,31,32,37)
• InChIKey: DCPQCPXYUUISQT-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 110.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.67
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]urea?

The IUPAC name of 1-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]urea (CID 170611963) is 1-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]urea.

What is the SMILES notation for 1-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]urea?

The canonical SMILES for 1-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]urea is CSc1cc(Oc2ccnc3c2CCC(=O)N3)ccc1NC(=O)Nc1cc(C(C)C)nn1-c1ccc(C)cc1.

What is the InChIKey of 1-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]urea?

The InChIKey is DCPQCPXYUUISQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3S/c1-17(2)23-16-26(35(34-23)19-7-5-18(3)6-8-19)32-29(37)31-22-11-9-20(15-25(22)39-4)38-24-13-14-30-28-21(24)10-12-27(36)33-28/h5-9,11,13-17H,10,12H2,1-4H3,(H,30,33,36)(H2,31,32,37).

What are the key properties of 1-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]urea?

1-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]urea has a molecular weight of 542.67 g/mol, XLogP of 6.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]urea is sourced from PubChem (CID 170611963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).