1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea

C23H22FN5O2 — CID 121432339

About 1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea

1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea (PubChem CID 121432339) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea.

Molecular Properties

• Compound Name: 1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea
• PubChem CID: 121432339
• Molecular Formula: C23H22FN5O2
• Molecular Weight: 419.46 g/mol
• Exact Mass: 419.18
• IUPAC Name: 1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea
• SMILES: CC(C)(O)[C@@H](NC(=O)Nc1cc2cnn(-c3ccc(F)cc3)c2cn1)c1ccccc1
• InChI: InChI=1S/C23H22FN5O2/c1-23(2,31)21(15-6-4-3-5-7-15)28-22(30)27-20-12-16-13-26-29(19(16)14-25-20)18-10-8-17(24)9-11-18/h3-14,21,31H,1-2H3,(H2,25,27,28,30)/t21-/m0/s1
• InChIKey: CNYKTKDNRCZJOS-NRFANRHFSA-N
• XLogP: 4.19
• TPSA: 92.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.46
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea?

The IUPAC name of 1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea (CID 121432339) is 1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea.

What is the SMILES notation for 1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea?

The canonical SMILES for 1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea is CC(C)(O)[C@@H](NC(=O)Nc1cc2cnn(-c3ccc(F)cc3)c2cn1)c1ccccc1.

What is the InChIKey of 1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea?

The InChIKey is CNYKTKDNRCZJOS-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-23(2,31)21(15-6-4-3-5-7-15)28-22(30)27-20-12-16-13-26-29(19(16)14-25-20)18-10-8-17(24)9-11-18/h3-14,21,31H,1-2H3,(H2,25,27,28,30)/t21-/m0/s1.

What are the key properties of 1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea?

1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea has a molecular weight of 419.46 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea is sourced from PubChem (CID 121432339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).