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

C20H25N5O4 — CID 118365064

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

1-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R,2S)-2-hydroxy-3-methyl-1-phenylbutyl]urea (PubChem CID 118365064) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R,2S)-2-hydroxy-3-methyl-1-phenylbutyl]urea.

Molecular Properties

• Compound Name: 1-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R,2S)-2-hydroxy-3-methyl-1-phenylbutyl]urea
• PubChem CID: 118365064
• Molecular Formula: C20H25N5O4
• Molecular Weight: 399.45 g/mol
• Exact Mass: 399.19
• IUPAC Name: 1-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R,2S)-2-hydroxy-3-methyl-1-phenylbutyl]urea
• SMILES: COc1n[nH]c2cc(NC(=O)N[C@H](c3ccccc3)[C@@H](O)C(C)C)nc(CO)c12
• InChI: InChI=1S/C20H25N5O4/c1-11(2)18(27)17(12-7-5-4-6-8-12)23-20(28)22-15-9-13-16(14(10-26)21-15)19(29-3)25-24-13/h4-9,11,17-18,26-27H,10H2,1-3H3,(H,24,25)(H2,21,22,23,28)/t17-,18+/m1/s1
• InChIKey: MDEUQTVPKIASIW-MSOLQXFVSA-N
• XLogP: 2.34
• 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	2.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R,2S)-2-hydroxy-3-methyl-1-phenylbutyl]urea (CID 118365064) is 1-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R,2S)-2-hydroxy-3-methyl-1-phenylbutyl]urea.

What is the SMILES notation for 1-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R,2S)-2-hydroxy-3-methyl-1-phenylbutyl]urea?

The canonical SMILES for 1-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R,2S)-2-hydroxy-3-methyl-1-phenylbutyl]urea is COc1n[nH]c2cc(NC(=O)N[C@H](c3ccccc3)[C@@H](O)C(C)C)nc(CO)c12.

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

The InChIKey is MDEUQTVPKIASIW-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-11(2)18(27)17(12-7-5-4-6-8-12)23-20(28)22-15-9-13-16(14(10-26)21-15)19(29-3)25-24-13/h4-9,11,17-18,26-27H,10H2,1-3H3,(H,24,25)(H2,21,22,23,28)/t17-,18+/m1/s1.

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

1-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R,2S)-2-hydroxy-3-methyl-1-phenylbutyl]urea has a molecular weight of 399.45 g/mol, XLogP of 2.34, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R,2S)-2-hydroxy-3-methyl-1-phenylbutyl]urea is sourced from PubChem (CID 118365064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).