1-[3-hydroxy-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-pyridin-3-ylurea

C21H21N5O4 — CID 162792204

About 1-[3-hydroxy-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-pyridin-3-ylurea

1-[3-hydroxy-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-pyridin-3-ylurea (PubChem CID 162792204) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 1-[3-hydroxy-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-pyridin-3-ylurea.

Molecular Properties

• Compound Name: 1-[3-hydroxy-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-pyridin-3-ylurea
• PubChem CID: 162792204
• Molecular Formula: C21H21N5O4
• Molecular Weight: 407.43 g/mol
• Exact Mass: 407.16
• IUPAC Name: 1-[3-hydroxy-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-pyridin-3-ylurea
• SMILES: O=C(Nc1cccnc1)NC1C2COC(O2)C(n2cc(-c3ccccc3)cn2)C1O
• InChI: InChI=1S/C21H21N5O4/c27-19-17(25-21(28)24-15-7-4-8-22-10-15)16-12-29-20(30-16)18(19)26-11-14(9-23-26)13-5-2-1-3-6-13/h1-11,16-20,27H,12H2,(H2,24,25,28)
• InChIKey: XFJYLENUDUBEJQ-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 110.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.43
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-pyridin-3-ylurea?

The IUPAC name of 1-[3-hydroxy-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-pyridin-3-ylurea (CID 162792204) is 1-[3-hydroxy-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-pyridin-3-ylurea.

What is the SMILES notation for 1-[3-hydroxy-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-pyridin-3-ylurea?

The canonical SMILES for 1-[3-hydroxy-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-pyridin-3-ylurea is O=C(Nc1cccnc1)NC1C2COC(O2)C(n2cc(-c3ccccc3)cn2)C1O.

What is the InChIKey of 1-[3-hydroxy-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-pyridin-3-ylurea?

The InChIKey is XFJYLENUDUBEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c27-19-17(25-21(28)24-15-7-4-8-22-10-15)16-12-29-20(30-16)18(19)26-11-14(9-23-26)13-5-2-1-3-6-13/h1-11,16-20,27H,12H2,(H2,24,25,28).

What are the key properties of 1-[3-hydroxy-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-pyridin-3-ylurea?

1-[3-hydroxy-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-pyridin-3-ylurea has a molecular weight of 407.43 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-hydroxy-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-pyridin-3-ylurea is sourced from PubChem (CID 162792204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).