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

C20H25N5O4 — CID 118365277

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

1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea (PubChem CID 118365277) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea.

Molecular Properties

• Compound Name: 1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea
• PubChem CID: 118365277
• Molecular Formula: C20H25N5O4
• Molecular Weight: 399.45 g/mol
• Exact Mass: 399.19
• IUPAC Name: 1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea
• SMILES: CCOc1n[nH]c2cc(NC(=O)N[C@@H](c3ccccc3)C(C)(C)O)nc(CO)c12
• InChI: InChI=1S/C20H25N5O4/c1-4-29-18-16-13(24-25-18)10-15(21-14(16)11-26)22-19(27)23-17(20(2,3)28)12-8-6-5-7-9-12/h5-10,17,26,28H,4,11H2,1-3H3,(H,24,25)(H2,21,22,23,27)/t17-/m0/s1
• InChIKey: ASZGDQNHRGDOOW-KRWDZBQOSA-N
• XLogP: 2.48
• TPSA: 132.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.45
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea (CID 118365277) is 1-[3-ethoxy-4-(hydroxymethyl)-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-ethoxy-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea?

The canonical SMILES for 1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea is CCOc1n[nH]c2cc(NC(=O)N[C@@H](c3ccccc3)C(C)(C)O)nc(CO)c12.

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

The InChIKey is ASZGDQNHRGDOOW-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-4-29-18-16-13(24-25-18)10-15(21-14(16)11-26)22-19(27)23-17(20(2,3)28)12-8-6-5-7-9-12/h5-10,17,26,28H,4,11H2,1-3H3,(H,24,25)(H2,21,22,23,27)/t17-/m0/s1.

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

1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea has a molecular weight of 399.45 g/mol, XLogP of 2.48, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea is sourced from PubChem (CID 118365277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).