1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea

C24H31N5O4 — CID 118365079

About 1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea

1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea (PubChem CID 118365079) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea.

Molecular Properties

• Compound Name: 1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea
• PubChem CID: 118365079
• Molecular Formula: C24H31N5O4
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.24
• IUPAC Name: 1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea
• SMILES: CC1CC(Oc2n[nH]c3cc(NC(=O)N[C@@H](c4ccccc4)C(C)(C)O)ncc23)CC(C)O1
• InChI: InChI=1S/C24H31N5O4/c1-14-10-17(11-15(2)32-14)33-22-18-13-25-20(12-19(18)28-29-22)26-23(30)27-21(24(3,4)31)16-8-6-5-7-9-16/h5-9,12-15,17,21,31H,10-11H2,1-4H3,(H,28,29)(H2,25,26,27,30)/t14?,15?,17?,21-/m0/s1
• InChIKey: WUIMDZOJLDXHHX-DVCCRFNSSA-N
• XLogP: 3.93
• TPSA: 121.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea?

The IUPAC name of 1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea (CID 118365079) is 1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea.

What is the SMILES notation for 1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea?

The canonical SMILES for 1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea is CC1CC(Oc2n[nH]c3cc(NC(=O)N[C@@H](c4ccccc4)C(C)(C)O)ncc23)CC(C)O1.

What is the InChIKey of 1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea?

The InChIKey is WUIMDZOJLDXHHX-DVCCRFNSSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-14-10-17(11-15(2)32-14)33-22-18-13-25-20(12-19(18)28-29-22)26-23(30)27-21(24(3,4)31)16-8-6-5-7-9-16/h5-9,12-15,17,21,31H,10-11H2,1-4H3,(H,28,29)(H2,25,26,27,30)/t14?,15?,17?,21-/m0/s1.

What are the key properties of 1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea?

1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea has a molecular weight of 453.54 g/mol, XLogP of 3.93, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea is sourced from PubChem (CID 118365079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).