1-[3-tert-butyl-1-[3-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea

C29H32FN5O4 — CID 11606236

About 1-[3-tert-butyl-1-[3-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea

1-[3-tert-butyl-1-[3-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea (PubChem CID 11606236) has the molecular formula C29H32FN5O4 and a molecular weight of 533.60 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[3-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
• PubChem CID: 11606236
• Molecular Formula: C29H32FN5O4
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.24
• IUPAC Name: 1-[3-tert-butyl-1-[3-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
• SMILES: Cc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(OCCCO)c3)c(F)c2)ccn1
• InChI: InChI=1S/C29H32FN5O4/c1-19-15-23(11-12-31-19)39-22-9-10-25(24(30)17-22)32-28(37)33-27-18-26(29(2,3)4)34-35(27)20-7-5-8-21(16-20)38-14-6-13-36/h5,7-12,15-18,36H,6,13-14H2,1-4H3,(H2,32,33,37)
• InChIKey: WYIXXQVVUPYOHS-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 110.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[3-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-[3-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea (CID 11606236) is 1-[3-tert-butyl-1-[3-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-[3-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-[3-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea is Cc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(OCCCO)c3)c(F)c2)ccn1.

What is the InChIKey of 1-[3-tert-butyl-1-[3-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea?

The InChIKey is WYIXXQVVUPYOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O4/c1-19-15-23(11-12-31-19)39-22-9-10-25(24(30)17-22)32-28(37)33-27-18-26(29(2,3)4)34-35(27)20-7-5-8-21(16-20)38-14-6-13-36/h5,7-12,15-18,36H,6,13-14H2,1-4H3,(H2,32,33,37).

What are the key properties of 1-[3-tert-butyl-1-[3-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea?

1-[3-tert-butyl-1-[3-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea has a molecular weight of 533.60 g/mol, XLogP of 6.21, 9 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-[3-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea is sourced from PubChem (CID 11606236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).