1-[3-(3-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

C27H24FN7O2 — CID 69297749

About 1-[3-(3-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

1-[3-(3-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 69297749) has the molecular formula C27H24FN7O2 and a molecular weight of 497.53 g/mol. Its IUPAC name is 1-[3-(3-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(3-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
• PubChem CID: 69297749
• Molecular Formula: C27H24FN7O2
• Molecular Weight: 497.53 g/mol
• Exact Mass: 497.20
• IUPAC Name: 1-[3-(3-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
• SMILES: CC(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2)c(-c2cccc(F)c2)n1
• InChI: InChI=1S/C27H24FN7O2/c1-17(2)35-16-25(26(34-35)18-4-3-5-20(28)12-18)33-27(36)32-21-6-8-22(9-7-21)37-23-10-11-29-24(13-23)19-14-30-31-15-19/h3-17H,1-2H3,(H,30,31)(H2,32,33,36)
• InChIKey: YJMDYHUXOVYTPD-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 109.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.53
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?

The IUPAC name of 1-[3-(3-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 69297749) is 1-[3-(3-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

What is the SMILES notation for 1-[3-(3-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?

The canonical SMILES for 1-[3-(3-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is CC(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2)c(-c2cccc(F)c2)n1.

What is the InChIKey of 1-[3-(3-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?

The InChIKey is YJMDYHUXOVYTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O2/c1-17(2)35-16-25(26(34-35)18-4-3-5-20(28)12-18)33-27(36)32-21-6-8-22(9-7-21)37-23-10-11-29-24(13-23)19-14-30-31-15-19/h3-17H,1-2H3,(H,30,31)(H2,32,33,36).

What are the key properties of 1-[3-(3-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?

1-[3-(3-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 497.53 g/mol, XLogP of 6.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 69297749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).